O,O-Diethyl S-[(ethylsulfinyl)methyl] phosphorodithioate
CCOP(=S)(OCC)SCS(=O)CC
InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3
XRQHTUDGPWMPKX-UHFFFAOYSA-N
CSID:16481, http://www.chemspider.com/Chemical-Structure.16481.html (accessed 16:54, Apr 19, 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) = 1.23 Log Kow (Exper. database match) = 1.78 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.79 (Adapted Stein & Brown method) Melting Pt (deg C): 6.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-005 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 507.5 log Kow used: 1.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8000 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6044.3 mg/L Wat Sol (Exper. database match) = 8000.00 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 : 9.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.958E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (exp database) Log Kaw used: -8.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9299 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7422 (weeks-months) Biowin4 (Primary Survey Model) : 3.9144 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2436 Biowin6 (MITI Non-Linear Model): 0.0727 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2283 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): 0.00923 Pa (6.92E-005 mm Hg) Log Koa (Koawin est ): 10.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000325 Octanol/air (Koa) model: 0.00363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0254 Octanol/air (Koa) model: 0.225 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.4277 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.969 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 90.48 Log Koc: 1.957 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 = 0.671 (BCF = 4.684) log Kow used: 1.78 (expkow database) Volatilization from Water: Henry LC: 9.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.763E+006 hours (4.068E+005 days) Half-Life from Model Lake : 1.065E+008 hours (4.438E+006 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00103 0.832 1000 Water 27.4 900 1000 Soil 72.5 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.29e+003 hr
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