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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
{5-[2-cyano-2-(2-thienylsulfonyl)vinyl]-2-furyl}methyl acetate
ZINC00125883
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.18 (Adapted Stein & Brown method) Melting Pt (deg C): 203.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 52.72 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6248.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Vinyl/Allyl Sulfones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.841E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -10.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0681 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5115 (weeks-months) Biowin4 (Primary Survey Model) : 3.5248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1159 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3704 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): 1.09E-005 Pa (8.18E-008 mm Hg) Log Koa (Koawin est ): 12.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.275 Octanol/air (Koa) model: 1.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.0919 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.145 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1391 Log Koc: 3.143 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.283E+000 L/mol-sec Kb Half-Life at pH 8: 3.513 days Kb Half-Life at pH 7: 35.130 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.996 (BCF = 9.91) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 4.98E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.159E+009 hours (8.998E+007 days) Half-Life from Model Lake : 2.356E+010 hours (9.816E+008 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 6.97e-005 2.27 1000 Water 19.7 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.0989 8.1e+003 0 Persistence Time: 1.52e+003 hr