Contents
- Retention Index (Linear):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
- Miscellaneous
Safety:
- 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) = 4. 68Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 134. 86 (Adapted Stein & Brown method)Melting Pt (deg C): -66. 30 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 6. 46 (Mean VP of Antoine & Grain methods)MP (exp database): -77. 8 deg CBP (exp database): 144. 8 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 2. 776log Kow used: 4. 68 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 2. 1226 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 9. 90E-001 atm-m3/moleGroup Method: 1. 58E+000 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 3. 865E-001 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 4. 68 (KowWin est)Log Kaw used: 1. 607 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 3. 073Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 7959Biowin2 (Non-Linear Model) : 0. 9552Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 2185 (weeks )Biowin4 (Primary Survey Model) : 3. 9347 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 5968Biowin6 (MITI Non-Linear Model): 0. 7548Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 3421Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1. 01): LOG BioHC Half-Life (days) : 0. 6147BioHC Half-Life (days) : 4. 1184Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 793 Pa (5. 95 mm Hg)Log Koa (Koawin est ): 3. 073Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3. 78E-009 Octanol/air (Koa) model: 2. 9E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 37E-007 Mackay model : 3. 03E-007 Octanol/air (Koa) model: 2. 32E-008 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58. 2401 E-12 cm3/molecule-secHalf-Life = 0. 184 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 2. 204 HrsOzone Reaction: OVERALL Ozone Rate Constant = 1. 200000 E-17 cm3/molecule-secHalf-Life = 0. 955 Days (at 7E11 mol/cm3)Half-Life = 22. 920 HrsFraction sorbed to airborne particulates (phi): 2. 2E-007 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 783. 4Log Koc: 2. 894 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 = 2. 904 (BCF = 802. 5)log Kow used: 4. 68 (estimated)Volatilization from Water: Henry LC: 0. 99 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 1. 147 hoursHalf-Life from Model Lake : 106. 7 hours (4. 447 days)Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99. 81 percentTotal biodegradation: 0. 12 percentTotal sludge adsorption: 39. 40 percentTotal to Air: 60. 29 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 2. 93 3. 7 1000 Water 45. 1 360 1000 Soil 26. 3 720 1000 Sediment 25. 7 3. 24e+003 0 Persistence Time: 135 hr
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