1,903
12
Essay, 14 pages (3500 words)

Methylsulfonylmethane c2h6o2s structure

Contents

  • Retention Index (Linear):
Molecular Formula C 2 H 6 O 2 S
Average mass 94. 133 Da
Density 1. 1±0. 1 g/cm 3
Boiling Point 240. 9±8. 0 °C at 760 mmHg
Flash Point 143. 3±0. 0 °C
Molar Refractivity 20. 1±0. 4 cm 3
Polarizability 8. 0±0. 5 10 -24 cm 3
Surface Tension 31. 0±3. 0 dyne/cm
Molar Volume 82. 6±3. 0 cm 3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      110 °CTCIM1239, M0509
      108-111 °CAlfa Aesar
      108-110 °COxford University Chemical Safety Data (No longer updated)More details
      107-110 °CMerck Millipore1505, 803284
      109 °CJean-Claude Bradley Open Melting Point Dataset15743, 21349
      110 °CJean-Claude Bradley Open Melting Point Dataset6920
      108-111 °CAlfa AesarB21747
      109 °CFooDBFDB006725
    • Experimental Boiling Point:

      238 °CAlfa Aesar
      238 °COxford University Chemical Safety Data (No longer updated)More details
      238 °CAlfa AesarB21747
    • Experimental Flash Point:

      143 °CAlfa Aesar
      143 °COxford University Chemical Safety Data (No longer updated)More details
      143 °CAlfa Aesar
      143 °F (61. 6667 °C)Alfa AesarB21747
    • Experimental Gravity:

      1. 45 g/mLAlfa AesarB21747
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      107-109 °CJ&K Scientific219442
      110 °CTCI
      110 °CTCIM1239, M0509
  • Miscellaneous
    • Appearance:

      colourless crystalsOxford University Chemical Safety Data (No longer updated)More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated)More details
    • Toxicity:

      ORL-RAT LD50 > 5000 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1Oxford University Chemical Safety Data (No longer updated)More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tractAlfa AesarB21747
      Handle with caution. Oxford University Chemical Safety Data (No longer updated)More details
    • Therapeutical Effect:

      antiinflammatory, antiproliferative, antiparasiticMicrosource[01505358]
    • Drug Status:

      agricultural useMicrosource[01505358]
    • Compound Source:

      Cladonia deformis and Equisetum sppMicrosource[01505358]
  • Gas Chromatography
    • Retention Index (Kovats):

      727 (estimated with error: 46)NIST Spectramainlib_229649, replib_19624, replib_379569
      1881. 4 (Program type: Isothermal; Col… (show more)umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 67710; Active phase: PEG-20M; Phase thickness: 1. 33 um; Data type: Kovats RI; Authors: Huber, J. F. K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.)NIST Spectranist ri
      1900 (Program type: Isothermal; Col… (show more)umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 67710; Active phase: PEG-20M; Phase thickness: 1. 33 um; Data type: Kovats RI; Authors: Huber, J. F. K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.)NIST Spectranist ri
      1913 (Program type: Isothermal; Col… (show more)umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 180 C; CAS no: 67710; Active phase: PEG-20M; Phase thickness: 1. 33 um; Data type: Kovats RI; Authors: Huber, J. F. K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.)NIST Spectranist ri
    • Retention Index (Normal Alkane):

      925 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; CAS no: 67710; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.)NIST Spectranist ri
      931 (Program type: Complex; Column… (show more)class: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (5 min) ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 300 0C; CAS no: 67710; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.)NIST Spectranist ri
      916 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 67710; Active phase: SPB-5; Phase thickness: 1. 00 um; Data type: Normal alkane RI; Authors: Sivadier, G.; Ratel, J.; Engel, E., Latency and persistence of diet volatile biomarkers in lamb fats, J. Agric. Food Chem., 57(2), 2009, 645-652.)NIST Spectranist ri
      909 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 60 m; Column type: Capillary; CAS no: 67710; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.)NIST Spectranist ri
      911 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 230 C; CAS no: 67710; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 1. 0 um; Data type: Normal alkane RI; Authors: Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 23, 2003, 497-511.)NIST Spectranist ri
      918 (Program type: Complex; Column… (show more)class: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 3C/min => 160C => 6C/min => 250C => 25C/min=> 325C; CAS no: 67710; Active phase: DB-5MS; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Young, O. A.; Lane, G. A.; Priolo, A.; Fraser, K., Pastoral and species flavour in lambs raised on pasture, lucerne or maize, J. Sci. Food Agric., 83, 2003, 93-104.)NIST Spectranist ri
      924 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Moio, L.; Langlois, D.; Etievant, P.; Addeo, F., Powerful odorants in bovine, ovine, caprine and water buffalo milk determined by means of gas chromatography-olfactometry, J. Dairy Res., 60, 1993, 215-222., Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 67710; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0. 52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Matthews, M. A.; Rule, D. C.; Field, R. A., Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking, J. Agric. Food Chem., 43, 1995, 773-778.)NIST Spectranist ri
      915 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 67710; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0. 52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Hamilton, B. L.; Matthews, M. A.; Rule, D. C.; Field, R. A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 41(11), 1993, 1974-1981.)NIST Spectranist ri
      926 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Moio, L.; Dekimpe, J.; Etievant, P.; Addeo, F., Neutral volatile compounds in the raw milks from different species, J. Dairy Res., 60(2), 1993, 199-213.)NIST Spectranist ri
      1887 (Program type: Complex; Column… (show more)class: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 250 0C; CAS no: 67710; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.)NIST Spectranist ri
      1890 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; CAS no: 67710; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.)NIST Spectranist ri
      1911 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 20 min; Start time: 8 min; CAS no: 67710; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0. 5 um; Data type: Normal alkane RI; Authors: Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes’ dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 90, 2007, 556-569.)NIST Spectranist ri
      1914 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 20 min; Start time: 8 min; CAS no: 67710; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0. 5 um; Data type: Normal alkane RI; Authors: Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes’ dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 90, 2007, 556-569.)NIST Spectranist ri
      1895 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 67710; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0. 5 um; Data type: Normal alkane RI; Authors: Prososki, R. A.; Etzel, M. R.; Rankin, S. A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.)NIST Spectranist ri
      1869. 2 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 67710; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mussinan, C. J.; Walradt, J. P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.)NIST Spectranist ri
    • Retention Index (Linear):

      919 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 67710; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Cho, I. H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76.)NIST Spectranist ri
      915 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 67710; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.)NIST Spectranist ri
      926 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 67, 2000, 273-285., Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio L.; Rillo L.; Ledda A.; Addeo F., Odorous constituents of ovine milk in relationship to diet, J. Dairy Sci., 79, 1996, 1322-1331.)NIST Spectranist ri
      925 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 67710; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M. S.; Mottram, D. S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5′-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.)NIST Spectranist ri
      924 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 67710; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio L.; Rillo L.; Ledda A.; Addeo F., Odorous constituents of ovine milk in relationship to diet, J. Dairy Sci., 79, 1996, 1322-1331.)NIST Spectranist ri
      921. 6 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 67710; Active phase: DB-5; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: D’Agostino, P. A.; Provost, L. R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.)NIST Spectranist ri
      1912 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 67710; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Cho, I. H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76., Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 67710; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Cho, I. H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.)NIST Spectranist ri
      1895 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 67710; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 5 um; Data type: Linear RI; Authors: Pozo-Bayon M. A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.)NIST Spectranist ri
      1908 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 67710; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Cho, I. H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.)NIST Spectranist ri
      1906 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 67710; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I. K. S.; Ma, W. C. J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.)NIST Spectranist ri
      1932 (Program type: Complex; Column… (show more)class: Standard polar; Column diameter: 0. 25 mm; Column length: 50 m; Column type: Capillary; Description: 20C (5min) => 2C/min => 70C => 4C/min => 210C; CAS no: 67710; Active phase: FFAP; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 387, 1987, 371-378.)NIST Spectranist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1. 1±0. 1 g/cm 3
Boiling Point: 240. 9±8. 0 °C at 760 mmHg
Vapour Pressure: 0. 1±0. 5 mmHg at 25°C
Enthalpy of Vaporization: 45. 8±3. 0 kJ/mol
Flash Point: 143. 3±0. 0 °C
Index of Refraction: 1. 402
Molar Refractivity: 20. 1±0. 4 cm 3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1. 19
ACD/LogD (pH 5. 5): -0. 74
ACD/BCF (pH 5. 5): 1. 00
ACD/KOC (pH 5. 5): 9. 43
ACD/LogD (pH 7. 4): -0. 74
ACD/BCF (pH 7. 4): 1. 00
ACD/KOC (pH 7. 4): 9. 43
Polar Surface Area: 43 Å 2
Polarizability: 8. 0±0. 5 10 -24 cm 3
Surface Tension: 31. 0±3. 0 dyne/cm
Molar Volume: 82. 6±3. 0 cm 3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = -1. 11Log Kow (Exper. database match) = -1. 41Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 144. 57 (Adapted Stein & Brown method)Melting Pt (deg C): -20. 05 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 00735 (Modified Grain method)MP (exp database): 109 deg CBP (exp database): 238 deg CSubcooled liquid VP: 0. 0491 mm Hg (25 deg C, Mod-Grain method)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 1e+006log Kow used: -1. 41 (expkow database)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1e+006 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 6. 24E-006 atm-m3/moleGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 9. 103E-010 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: -1. 41 (exp database)Log Kaw used: -3. 593 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 2. 183Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 7027Biowin2 (Non-Linear Model) : 0. 8419Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 9912 (weeks )Biowin4 (Primary Survey Model) : 3. 7119 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 4329Biowin6 (MITI Non-Linear Model): 0. 4619Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 6769Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 6. 55 Pa (0. 0491 mm Hg)Log Koa (Koawin est ): 2. 183Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4. 58E-007 Octanol/air (Koa) model: 3. 74E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 66E-005 Mackay model : 3. 67E-005 Octanol/air (Koa) model: 2. 99E-009 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2. 1216 E-12 cm3/molecule-secHalf-Life = 5. 041 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 60. 498 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 2. 66E-005 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 4. 926Log Koc: 0. 693 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 0. 500 (BCF = 3. 162)log Kow used: -1. 41 (expkow database)Volatilization from Water: Henry LC: 6. 24E-006 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 92. 02 hours (3. 834 days)Half-Life from Model Lake : 1085 hours (45. 22 days)Removal In Wastewater Treatment: Total removal: 2. 19 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 75 percentTotal to Air: 0. 35 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 6. 54 121 1000 Water 45. 9 360 1000 Soil 47. 5 720 1000 Sediment 0. 084 3. 24e+003 0 Persistence Time: 354 hr 

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Methylsulfonylmethane c2h6o2s structure. Page 8
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