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O,O-Diethyl O-[4-(methylsulfonyl)phenyl] phosphorothioate
CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)(=O)C
InChI=1S/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3
VTFZEBCYVXMEBB-UHFFFAOYSA-N
CSID:24774, http://www.chemspider.com/Chemical-Structure.24774.html (accessed 18:12, May 21, 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) = 2.48 Log Kow (Exper. database match) = 2.56 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.71 (Adapted Stein & Brown method) Melting Pt (deg C): 83.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-006 (Modified Grain method) Subcooled liquid VP: 4.82E-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): 57.48 log Kow used: 2.56 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 85.3 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 186.89 mg/L Wat Sol (Exper. database match) = 85.30 Exper. Ref: BOWMAN,BT & SANS,WW (1983A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.875E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (exp database) Log Kaw used: -6.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9071 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6361 (weeks-months) Biowin4 (Primary Survey Model) : 3.8451 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0349 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7946 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): 0.000643 Pa (4.82E-006 mm Hg) Log Koa (Koawin est ): 8.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00467 Octanol/air (Koa) model: 0.000125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.144 Mackay model : 0.272 Octanol/air (Koa) model: 0.00993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.4620 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.373 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1115 Log Koc: 3.047 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.271 (BCF = 18.67) log Kow used: 2.56 (expkow database) Volatilization from Water: Henry LC: 1.74E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.06E+004 hours (2525 days) Half-Life from Model Lake : 6.613E+005 hours (2.755E+004 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.0729 2.75 1000 Water 19.3 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.177 8.1e+003 0 Persistence Time: 1.19e+003 hr
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