O,O-Dimethyl O-[3-methyl-4-(methylsulfinyl)phenyl] phosphorothioate
Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC
InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3
DLAPIMGBBDILHJ-UHFFFAOYSA-N
CSID:18444, http://www.chemspider.com/Chemical-Structure.18444.html (accessed 16:07, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.92 (Adapted Stein & Brown method) Melting Pt (deg C): 69.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-006 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 306.5 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3.72 mg/L (25 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6752.6 mg/L Wat Sol (Exper. database match) = 3.72 Exper. Ref: BOWMAN,BT & SANS,WW (1983) 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 : 8.65E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.962E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -8.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9760 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6276 (weeks-months) Biowin4 (Primary Survey Model) : 3.8199 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0586 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4663 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 10.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 0.00577 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 0.316 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.7900 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.054 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.1 Log Koc: 2.669 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 = 0.775 (BCF = 5.954) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 8.65E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+007 hours (4.838E+005 days) Half-Life from Model Lake : 1.267E+008 hours (5.278E+006 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000899 2.11 1000 Water 24.6 900 1000 Soil 75.3 1.8e+003 1000 Sediment 0.0867 8.1e+003 0 Persistence Time: 1.37e+003 hr
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