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CSID:834, http://www.chemspider.com/Chemical-Structure.834.html (accessed 18:22, Apr 26, 2024)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.59 Log Kow (Exper. database match) = -1.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.10 (Adapted Stein & Brown method) Melting Pt (deg C): 262.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-009 (Modified Grain method) MP (exp database): 293 deg C Subcooled liquid VP: 5.28E-006 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): 1.538e+004 log Kow used: -1.52 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.15e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 1.18e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26857 mg/L Wat Sol (Exper. database match) = 21500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 11800.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.195E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.52 (exp database) Log Kaw used: -6.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9116 Biowin2 (Non-Linear Model) : 0.9478 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0873 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4852 Biowin6 (MITI Non-Linear Model): 0.4645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7353 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000704 Pa (5.28E-006 mm Hg) Log Koa (Koawin est ): 5.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00426 Octanol/air (Koa) model: 5.2E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 4.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.2976 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.034 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.842 Log Koc: 0.894 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 = 0.500 (BCF = 3.162) log Kow used: -1.52 (expkow database) Volatilization from Water: Henry LC: 3.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.921E+005 hours (8006 days) Half-Life from Model Lake : 2.096E+006 hours (8.734E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total 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 0.175 6.07 1000 Water 35.8 208 1000 Soil 64 416 1000 Sediment 0.0619 1.87e+003 0 Persistence Time: 353 hr
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