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Ethyl [(4-chlorophenyl)sulfonyl]acetate
CCOC(=O)CS(=O)(=O)c1ccc(cc1)Cl
InChI=1S/C10H11ClO4S/c1-2-15-10(12)7-16(13,14)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3
BKBFOPDOLZURHT-UHFFFAOYSA-N
CSID:486878, http://www.chemspider.com/Chemical-Structure.486878.html (accessed 12:59, Aug 4, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.98 (Adapted Stein & Brown method) Melting Pt (deg C): 120.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.72E-006 (Modified Grain method) Subcooled liquid VP: 7.64E-005 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): 883 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2336.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.414E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -6.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6142 Biowin2 (Non-Linear Model) : 0.7929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5522 (weeks-months) Biowin4 (Primary Survey Model) : 3.5323 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4126 Biowin6 (MITI Non-Linear Model): 0.1866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1964 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): 0.0102 Pa (7.64E-005 mm Hg) Log Koa (Koawin est ): 8.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000295 Octanol/air (Koa) model: 8E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.023 Octanol/air (Koa) model: 0.00636 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2133 E-12 cm3/molecule-sec Half-Life = 2.539 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.463 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 192 Log Koc: 2.283 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.356E+000 L/mol-sec Kb Half-Life at pH 8: 2.390 days Kb Half-Life at pH 7: 23.905 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.524 (BCF = 3.338) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 2.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.25E+005 hours (1.354E+004 days) Half-Life from Model Lake : 3.545E+006 hours (1.477E+005 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0325 60.9 1000 Water 31.2 900 1000 Soil 68.6 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.21e+003 hr
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