Table of Contents
Contents
- Safety:
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
Experimental Melting Point:
Experimental Gravity:
Experimental Solubility:
- Miscellaneous
Safety:
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) = 0. 63Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 519. 52 (Adapted Stein & Brown method)Melting Pt (deg C): 210. 30 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 3. 1E-010 (Modified Grain method)Subcooled liquid VP: 2. 88E-008 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): 1. 465e+004log Kow used: 0. 63 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 89954 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : IncompleteGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 5. 228E-015 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Can Not Estimate (can not calculate HenryLC)Probability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 6582Biowin2 (Non-Linear Model) : 0. 5848Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 7842 (weeks )Biowin4 (Primary Survey Model) : 3. 5768 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 1535Biowin6 (MITI Non-Linear Model): 0. 0524Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 8361Ready 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): 3. 84E-006 Pa (2. 88E-008 mm Hg)Log Koa (): not availableKp (particle/gas partition coef. (m3/ug)): Mackay model : 0. 781 Octanol/air (Koa) model: not availableFraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 966 Mackay model : 0. 984 Octanol/air (Koa) model: not availableAtmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0. 0000 E-12 cm3/molecule-secHalf-Life = -------Ozone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 975 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 14. 3Log Koc: 1. 155 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 = 0. 500 (BCF = 3. 162)log Kow used: 0. 63 (estimated)Volatilization from Water: Henry LC: 5. 23E-015 atm-m3/mole (calculated from VP/WS)Half-Life from Model River: 1. 535E+011 hours (6. 394E+009 days)Half-Life from Model Lake : 1. 674E+012 hours (6. 975E+010 days)Removal In Wastewater Treatment: Total removal: 1. 86 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 77 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 5. 25e-006 1e+005 1000 Water 36. 9 360 1000 Soil 63 720 1000 Sediment 0. 0702 3. 24e+003 0 Persistence Time: 593 hr
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