O,O-Diethyl O-[4-(methylsulfinyl)phenyl] phosphorothioate
CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C
InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3
XDNBJTQLKCIJBV-UHFFFAOYSA-N
CSID:7991, http://www.chemspider.com/Chemical-Structure.7991.html (accessed 13:10, Nov 28, 2023)
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) = 2.35 Log Kow (Exper. database match) = 2.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.53 (Adapted Stein & Brown method) Melting Pt (deg C): 69.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-006 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 140 @ 0.01 mm Hg deg C VP (exp database): 5.00E-05 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 136.7 log Kow used: 2.23 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2000 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1999.9 mg/L Wat Sol (Exper. database match) = 2000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) 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 : 1.38E-010 atm-m3/mole Group Method: Incomplete Exper Database: 1.01E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.265E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (exp database) Log Kaw used: -6.384 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9147 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6715 (weeks-months) Biowin4 (Primary Survey Model) : 3.8682 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0824 Biowin6 (MITI Non-Linear Model): 0.0209 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): 0.00667 Pa (5E-005 mm Hg) Log Koa (Koawin est ): 8.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00045 Octanol/air (Koa) model: 0.000101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.016 Mackay model : 0.0347 Octanol/air (Koa) model: 0.00801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.4620 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 959.1 Log Koc: 2.982 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 = 1.017 (BCF = 10.4) log Kow used: 2.23 (expkow database) Volatilization from Water: Henry LC: 1.01E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.018E+005 hours (4241 days) Half-Life from Model Lake : 1.111E+006 hours (4.628E+004 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.0457 1.67 1000 Water 23 900 1000 Soil 76.8 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 1.11e+003 hr
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