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Ethyl 5-(chlorosulfonyl)pentanoate
CCOC(=O)CCCCS(=O)(=O)Cl
InChI=1S/C7H13ClO4S/c1-2-12-7(9)5-3-4-6-13(8,10)11/h2-6H2,1H3
QRCQAYWEVOUZLE-UHFFFAOYSA-N
CSID:19617902, http://www.chemspider.com/Chemical-Structure.19617902.html (accessed 12:20, Jul 6, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.04 (Adapted Stein & Brown method) Melting Pt (deg C): 82.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000424 (Modified Grain method) Subcooled liquid VP: 0.00149 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): 131.2 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.724E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -4.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8129 Biowin2 (Non-Linear Model) : 0.9790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8340 (weeks ) Biowin4 (Primary Survey Model) : 3.7467 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6230 Biowin6 (MITI Non-Linear Model): 0.6310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0583 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): 0.199 Pa (0.00149 mm Hg) Log Koa (Koawin est ): 7.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E-005 Octanol/air (Koa) model: 1.12E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000545 Mackay model : 0.00121 Octanol/air (Koa) model: 0.000893 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.8047 E-12 cm3/molecule-sec Half-Life = 0.775 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.298 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.08 Log Koc: 1.581 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.439 (BCF = 27.48) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 3.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2734 hours (113.9 days) Half-Life from Model Lake : 2.995E+004 hours (1248 days) Removal In Wastewater Treatment: Total removal: 4.22 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.2 18.6 1000 Water 24.1 360 1000 Soil 74.4 720 1000 Sediment 0.27 3.24e+003 0 Persistence Time: 503 hr
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