Contents
- Retention Index (Linear):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
- Miscellaneous
Appearance:
Safety:
- Gas Chromatography
Retention Index (Kovats):
Retention Index (Lee):
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) = 2. 69Log Kow (Exper. database match) = 2. 57Exper. Ref: Hansch, C et al. (1995)Log Kow (Exper. database match) = 2. 47Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 257. 71 (Adapted Stein & Brown method)Melting Pt (deg C): 54. 65 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 0134 (Modified Grain method)MP (exp database): 39 deg CBP (exp database): 257. 6 deg CVP (exp database): 8. 84E-03 mm Hg at 25 deg CSubcooled liquid VP: 0. 0122 mm Hg (25 deg C, exp database VP )Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 631. 1log Kow used: 2. 47 (expkow database)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 2367. 8 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 7. 60E-007 atm-m3/moleGroup Method: 1. 65E-006 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 4. 000E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 2. 47 (exp database)Log Kaw used: -4. 508 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 6. 978Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 7340Biowin2 (Non-Linear Model) : 0. 8253Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 8079 (weeks )Biowin4 (Primary Survey Model) : 3. 5726 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3769Biowin6 (MITI Non-Linear Model): 0. 3589Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 1083Ready 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): 1. 63 Pa (0. 0122 mm Hg)Log Koa (Koawin est ): 6. 978Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1. 84E-006 Octanol/air (Koa) model: 2. 33E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6. 66E-005 Mackay model : 0. 000148 Octanol/air (Koa) model: 0. 000187 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30. 4189 E-12 cm3/molecule-secHalf-Life = 0. 352 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 4. 219 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 000107 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 2976Log Koc: 3. 474 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. 202 (BCF = 15. 92)log Kow used: 2. 47 (expkow database)Volatilization from Water: Henry LC: 1. 65E-006 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 425. 8 hours (17. 74 days)Half-Life from Model Lake : 4746 hours (197. 7 days)Removal In Wastewater Treatment: Total removal: 3. 10 percentTotal biodegradation: 0. 10 percentTotal sludge adsorption: 2. 91 percentTotal to Air: 0. 09 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 809 8. 44 1000 Water 27. 4 360 1000 Soil 71. 6 720 1000 Sediment 0. 182 3. 24e+003 0 Persistence Time: 447 hr
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