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MOLI001041
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.35 Log Kow (Exper. database match) = 0.25 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 89.96 (Adapted Stein & Brown method) Melting Pt (deg C): -74.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 23.2 (Mean VP of Antoine & Grain methods) MP (exp database): -126.1 deg C BP (exp database): 97.2 deg C VP (exp database): 2.10E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.715e+005 log Kow used: 0.25 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.714e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-006 atm-m3/mole Group Method: 6.89E-006 atm-m3/mole Exper Database: 7.41E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.757E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (exp database) Log Kaw used: -3.519 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.769 Log Koa (experimental database): 3.710 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8777 Biowin2 (Non-Linear Model) : 0.9635 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2263 (weeks ) Biowin4 (Primary Survey Model) : 3.8905 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7937 Biowin6 (MITI Non-Linear Model): 0.9354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9413 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.8E+003 Pa (21 mm Hg) Log Koa (Exp database): 3.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-009 Octanol/air (Koa) model: 1.26E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.87E-008 Mackay model : 8.57E-008 Octanol/air (Koa) model: 1.01E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4770 E-12 cm3/molecule-sec Half-Life = 1.953 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.435 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.22E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.325 Log Koc: 0.122 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: 0.25 (expkow database) Volatilization from Water: Henry LC: 7.41E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 62.04 hours (2.585 days) Half-Life from Model Lake : 741.9 hours (30.91 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.38 46.4 1000 Water 46.2 360 1000 Soil 49.4 720 1000 Sediment 0.0858 3.24e+003 0 Persistence Time: 343 hr