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2-(5-Chloro-2-thienyl)-2-oxoethyl (2,5-dimethylphenoxy)acetate
Cc1ccc(c(c1)OCC(=O)OCC(=O)c2ccc(s2)Cl)C
InChI=1S/C16H15ClO4S/c1-10-3-4-11(2)13(7-10)20-9-16(19)21-8-12(18)14-5-6-15(17)22-14/h3-7H,8-9H2,1-2H3
REFGBMKJKNBDES-UHFFFAOYSA-N
CSID:10989734, http://www.chemspider.com/Chemical-Structure.10989734.html (accessed 12:03, Aug 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.57 (Adapted Stein & Brown method) Melting Pt (deg C): 170.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-008 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 2.696 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.029E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -6.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8261 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1538 (months ) Biowin4 (Primary Survey Model) : 3.3404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5899 Biowin6 (MITI Non-Linear Model): 0.3104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7769 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): 0.000263 Pa (1.97E-006 mm Hg) Log Koa (Koawin est ): 11.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 0.0248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.292 Mackay model : 0.477 Octanol/air (Koa) model: 0.665 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.0880 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.644 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 958.2 Log Koc: 2.981 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.952E+001 L/mol-sec Kb Half-Life at pH 8: 2.769 hours Kb Half-Life at pH 7: 1.154 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.551 (BCF = 35.6) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 2.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.346E+005 hours (1.811E+004 days) Half-Life from Model Lake : 4.741E+006 hours (1.975E+005 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.0145 3.29 1000 Water 9.28 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 2.85 1.3e+004 0 Persistence Time: 2.61e+003 hr
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