Sym-tetrabromoethane c2h2br4 structure

Contents

• Retention Index (Normal Alkane):

• Experimental data
• Predicted – ACD/Labs
• Predicted – EPISuite
• Predicted – ChemAxon
• Predicted – Mcule

• Experimental Physico-chemical Properties

  • Experimental Melting Point:

    0 °COxford University Chemical Safety Data (No longer updated)More details

    0 °CJean-Claude Bradley Open Melting Point Dataset14723, 14889, 21161

    -1 °CBiosynthJ-503707

  • Experimental Boiling Point:

    118-120 deg C / 15 mm (261. 7215-264. 3892 °C / 760 mmHg)Alfa Aesar

    474 F (245. 5556 °C)(Decomposes)NIOSHKI8225000

    135 °COxford University Chemical Safety Data (No longer updated)More details

    118-120 °C / 15 mm (261. 7215-264. 3892 °C / 760 mmHg)Alfa AesarA12943

    243. 5 °CBiosynthJ-503707

  • Experimental Vapor Pressure:

    0. 02 mmHgNIOSHKI8225000

  • Experimental Flash Point:

  • Experimental Freezing Point:

    32 F (0 °C)NIOSHKI8225000

  • Experimental Gravity:

    2. 967 g/mLAlfa AesarA12943

    97 g/mLBiosynthJ-503707

  • Experimental Refraction Index:

    1. 637Alfa AesarA12943

  • Experimental Solubility:

    0. 07%NIOSHKI8225000

• Miscellaneous

  • Appearance:

    Pale-yellow liquid with a pungent odor similar to camphor or iodoform. [Note: A solid below 32F.]NIOSHKI8225000

    yellowish heavy liquid with odour of camphor andOxford University Chemical Safety Data (No longer updated)More details

  • Stability:

    Stable. Incompatible with strong oxidizing agents, aluminium, magnesium, alkali metals. Oxford University Chemical Safety Data (No longer updated)More details

  • Toxicity:

    ORL-RAT LD50 1200 mg kg-1, ORL-RBT LD50 400 mg kg-1, SKN-RAT LD50 5250 mg kg-1, IPR-MUS LD50 443 mg kg-1Oxford University Chemical Safety Data (No longer updated)More details

  • Safety:

    24-27-45-61Alfa AesarA12943

    26-36-52/53Alfa AesarA12943

    6. 1Alfa AesarA12943

    DangerAlfa AesarA12943

    DANGER: POISON, irritates skin, eyes, lungsAlfa AesarA12943

    H330-H319-H412Alfa AesarA12943

    P260-P304+P340-P305+P351+P338-P320-P405-P501aAlfa AesarA12943

    Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated)More details

    Very Toxic/Harmful/Light SensitiveSynQuest1100-9-29

  • First-Aid:

    Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediatelyNIOSHKI8225000

  • Exposure Routes:

    inhalation, ingestion, skin and/or eye contactNIOSHKI8225000

  • Symptoms:

    Irritation eyes, nose; anorexia, nausea; headache; abdominal pain; jaundice; leukocytosis (increased blood leukocytes); central nervous system depressionNIOSHKI8225000

  • Target Organs:

    Eyes, respiratory system, liver, central nervous systemNIOSHKI8225000

  • Incompatibility:

    Strong caustics; hot iron; reducing metals such as aluminum, magnesium & zincNIOSHKI8225000

  • Personal Protection:

    Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendationNIOSHKI8225000

  • Exposure Limits:

    NIOSH REL : See Appendix D OSHA PEL : TWA 1 ppm (14 mg/m 3 )NIOSHKI8225000

• Gas Chromatography

  • Retention Index (Kovats):

    1277 (estimated with error: 62)NIST Spectramainlib_341366, replib_229884, replib_156055

    1206 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T. C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.)NIST Spectranist ri

    1226 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T. C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.)NIST Spectranist ri

    1245 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T. C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.)NIST Spectranist ri

    1265 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 79276; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.)NIST Spectranist ri

  • Retention Index (Normal Alkane):

    1268. 5 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 79276; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.)NIST Spectranist ri

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

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

 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 2. 55Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 238. 93 (Adapted Stein & Brown method)Melting Pt (deg C): 37. 10 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 0614 (Mean VP of Antoine & Grain methods)MP (exp database): 0 deg CBP (exp database): 243. 5 deg CVP (exp database): 2. 00E-02 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 43. 66log Kow used: 2. 55 (estimated)no-melting pt equation usedWater Sol (Exper. database match) = 678 mg/L (25 deg C)Exper. Ref: HORVATH, AL ET AL. (1999)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 285. 43 mg/LWat Sol (Exper. database match) = 678. 00Exper. Ref: HORVATH, AL ET AL. (1999)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 72E-005 atm-m3/moleGroup Method: IncompleteExper Database: 1. 40E-05 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 6. 396E-004 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 2. 55 (KowWin est)Log Kaw used: -3. 242 (exp database)Log Koa (KOAWIN v1. 10 estimate): 5. 792Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 3983Biowin2 (Non-Linear Model) : 0. 0000Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 5511 (weeks-months)Biowin4 (Primary Survey Model) : 3. 4906 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0. 0305Biowin6 (MITI Non-Linear Model): 0. 0001Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1. 9407Ready 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): 2. 67 Pa (0. 02 mm Hg)Log Koa (Koawin est ): 5. 792Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1. 13E-006 Octanol/air (Koa) model: 1. 52E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4. 06E-005 Mackay model : 9E-005 Octanol/air (Koa) model: 1. 22E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0. 1399 E-12 cm3/molecule-secHalf-Life = 76. 439 Days (12-hr day; 1. 5E6 OH/cm3)Ozone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 6. 53E-005 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 106. 8Log Koc: 2. 029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Total Kb for pH > 8 at 25 deg C : 3. 064E+003 L/mol-secKb Half-Life at pH 8: 3. 770 minutesKb Half-Life at pH 7: 37. 697 minutesBioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 1. 264 (BCF = 18. 36)log Kow used: 2. 55 (estimated)Volatilization from Water: Henry LC: 1. 4E-005 atm-m3/mole (Henry experimental database)Half-Life from Model River: 79. 65 hours (3. 319 days)Half-Life from Model Lake : 1025 hours (42. 7 days)Removal In Wastewater Treatment: Total removal: 3. 99 percentTotal biodegradation: 0. 10 percentTotal sludge adsorption: 3. 13 percentTotal to Air: 0. 76 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 3. 62 1. 83e+003 1000 Water 21. 8 900 1000 Soil 74. 4 1. 8e+003 1000 Sediment 0. 196 8. 1e+003 0 Persistence Time: 954 hr 

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