Contents
- Retention Index (Normal Alkane):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Retention Index (Kovats):
Retention Index (Normal Alkane):
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. 99Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 115. 09 (Adapted Stein & Brown method)Melting Pt (deg C): -72. 37 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 5. 63 (Mean VP of Antoine & Grain methods)BP (exp database): 147. 9 deg CVP (exp database): 6. 02E+00 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 1. 292log Kow used: 4. 99 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 0. 63395 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 5. 30E+000 atm-m3/moleGroup Method: 1. 17E+001 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 8. 158E-001 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 4. 99 (KowWin est)Log Kaw used: 2. 336 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 2. 654Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 4959Biowin2 (Non-Linear Model) : 0. 3241Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 6726 (weeks-months)Biowin4 (Primary Survey Model) : 3. 4890 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3070Biowin6 (MITI Non-Linear Model): 0. 3023Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 2813Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): LOG BioHC Half-Life (days) : 1. 2314BioHC Half-Life (days) : 17. 0357Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 803 Pa (6. 02 mm Hg)Log Koa (Koawin est ): 2. 654Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3. 74E-009 Octanol/air (Koa) model: 1. 11E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 35E-007 Mackay model : 2. 99E-007 Octanol/air (Koa) model: 8. 85E-009 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7. 7380 E-12 cm3/molecule-secHalf-Life = 1. 382 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 16. 587 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 2. 17E-007 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 840. 2Log Koc: 2. 924 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 = 3. 146 (BCF = 1398)log Kow used: 4. 99 (estimated)Volatilization from Water: Henry LC: 5. 3 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 1. 217 hoursHalf-Life from Model Lake : 113. 3 hours (4. 721 days)Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99. 97 percentTotal biodegradation: 0. 14 percentTotal sludge adsorption: 47. 67 percentTotal to Air: 52. 15 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 9. 37 33. 2 1000 Water 26. 4 900 1000 Soil 5. 25 1. 8e+003 1000 Sediment 59 8. 1e+003 0 Persistence Time: 290 hr
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