Contents
- Retention Index (Linear):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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) = 5. 20Log Kow (Exper. database match) = 5. 14Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 353. 30 (Adapted Stein & Brown method)Melting Pt (deg C): 32. 87 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 9. 37E-005 (Modified Grain method)BP (exp database): 164-169 @ 0. 1 mm Hg deg CVP (exp database): 5. 60E-04 mm Hg at 25 deg CSubcooled liquid VP: 0. 00067 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): 0. 408log Kow used: 5. 14 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 0. 245 mg/L (25 deg C)Exper. Ref: CHIOU, CT ET AL. (1977)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 0. 93351 mg/LWat Sol (Exper. database match) = 0. 25Exper. Ref: CHIOU, CT ET AL. (1977)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: EstersEsters (phosphate)Nearest analog analysis: pesticidesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 4. 12E-005 atm-m3/moleGroup Method: IncompleteExper Database: 9. 48E-04 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 9. 523E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 5. 14 (exp database)Log Kaw used: -1. 412 (exp database)Log Koa (KOAWIN v1. 10 estimate): 6. 552Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 5466Biowin2 (Non-Linear Model) : 1. 0000Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 2433 (months )Biowin4 (Primary Survey Model) : 3. 5277 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 0659Biowin6 (MITI Non-Linear Model): 0. 0097Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 1651Ready 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): 0. 0893 Pa (0. 00067 mm Hg)Log Koa (Koawin est ): 6. 552Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3. 36E-005 Octanol/air (Koa) model: 8. 75E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 00121 Mackay model : 0. 00268 Octanol/air (Koa) model: 7E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92. 3373 E-12 cm3/molecule-secHalf-Life = 0. 116 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 1. 390 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 00195 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 4131Log Koc: 3. 616 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. 258 (BCF = 1811)log Kow used: 5. 14 (expkow database)Volatilization from Water: Henry LC: 0. 000948 atm-m3/mole (Henry experimental database)Half-Life from Model River: 2. 908 hoursHalf-Life from Model Lake : 180. 6 hours (7. 524 days)Removal In Wastewater Treatment: Total removal: 83. 39 percentTotal biodegradation: 0. 65 percentTotal sludge adsorption: 78. 07 percentTotal to Air: 4. 66 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 106 2. 78 1000 Water 5. 02 1. 44e+003 1000 Soil 74. 2 2. 88e+003 1000 Sediment 20. 7 1. 3e+004 0 Persistence Time: 1. 85e+003 hr
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