Contents
- Retention Index (Linear):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
Experimental Melting Point:
Experimental Solubility:
- Miscellaneous
Bio Activity:
- Gas Chromatography
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):
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) = 8. 62Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 449. 90 (Adapted Stein & Brown method)Melting Pt (deg C): 164. 24 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 1. 83E-008 (Modified Grain method)Subcooled liquid VP: 4. 94E-007 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): 0. 0009028log Kow used: 8. 62 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 0. 0089926 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Surfactants-anionic-acidHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 7. 33E-005 atm-m3/moleGroup Method: 9. 74E-008 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 8. 762E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 8. 62 (KowWin est)Log Kaw used: -2. 523 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 11. 143Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 7723Biowin2 (Non-Linear Model) : 0. 6965Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 1362 (weeks )Biowin4 (Primary Survey Model) : 4. 0284 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3860Biowin6 (MITI Non-Linear Model): 0. 1165Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 0488Ready 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. 59E-005 Pa (4. 94E-007 mm Hg)Log Koa (Koawin est ): 11. 143Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0. 0455 Octanol/air (Koa) model: 0. 0341 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 622 Mackay model : 0. 785 Octanol/air (Koa) model: 0. 732 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346. 7017 E-12 cm3/molecule-sec [Cis-isomer]OVERALL OH Rate Constant = 392. 3017 E-12 cm3/molecule-sec [Trans-isomer]Half-Life = 22. 212 Min (12-hr day; 1. 5E6 OH/cm3) [Cis-isomer]Half-Life = 19. 631 Min (12-hr day; 1. 5E6 OH/cm3) [Trans-isomer]Ozone Reaction: OVERALL Ozone Rate Constant = 78. 000000 E-17 cm3/molecule-sec [Cis-]OVERALL Ozone Rate Constant = 120. 000000 E-17 cm3/molecule-sec [Trans-]Half-Life = 21. 157 Min (at 7E11 mol/cm3) [Cis-isomer]Half-Life = 13. 752 Min (at 7E11 mol/cm3) [Trans-isomer]Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0. 703 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1. 351E+005Log Koc: 5. 131 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 = 1. 000 (BCF = 10)log Kow used: 8. 62 (estimated)Volatilization from Water: Henry LC: 9. 74E-008 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1. 09E+004 hours (454 days)Half-Life from Model Lake : 1. 19E+005 hours (4959 days)Removal In Wastewater Treatment: Total removal: 94. 03 percentTotal biodegradation: 0. 78 percentTotal sludge adsorption: 93. 25 percentTotal to Air: 0. 00 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 00914 0. 239 1000 Water 3. 75 360 1000 Soil 28. 2 720 1000 Sediment 68. 1 3. 24e+003 0 Persistence Time: 1. 24e+003 hr
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