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Ethyl (ethylsulfonyl)acetate
O=C(OCC)CS(=O)(=O)CC
InChI=1S/C6H12O4S/c1-3-10-6(7)5-11(8,9)4-2/h3-5H2,1-2H3
JEDBCOAXHKEYMF-UHFFFAOYSA-N
CSID:10237886, http://www.chemspider.com/Chemical-Structure.10237886.html (accessed 20:14, Apr 26, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.30 (Adapted Stein & Brown method) Melting Pt (deg C): 59.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00552 (Modified Grain method) Subcooled liquid VP: 0.0115 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): 184.1 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9416e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.110E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -5.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8359 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9411 (weeks ) Biowin4 (Primary Survey Model) : 3.8167 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6688 Biowin6 (MITI Non-Linear Model): 0.7496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9268 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): 1.53 Pa (0.0115 mm Hg) Log Koa (Koawin est ): 7.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-006 Octanol/air (Koa) model: 1.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.07E-005 Mackay model : 0.000156 Octanol/air (Koa) model: 0.000856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3726 E-12 cm3/molecule-sec Half-Life = 0.941 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.286 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.584 (BCF = 3.835) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 2.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3E+004 hours (1250 days) Half-Life from Model Lake : 3.274E+005 hours (1.364E+004 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.423 22.6 1000 Water 28.7 360 1000 Soil 70.8 720 1000 Sediment 0.0755 3.24e+003 0 Persistence Time: 591 hr
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