O,O-Diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate
CCOP(=S)(OCC)SCSCC
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
BULVZWIRKLYCBC-UHFFFAOYSA-N
CSID:4626, http://www.chemspider.com/Chemical-Structure.4626.html (accessed 11:30, Mar 29, 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) = 3.37 Log Kow (Exper. database match) = 3.56 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.06 (Adapted Stein & Brown method) Melting Pt (deg C): -2.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000705 (Modified Grain method) MP (exp database): <-15 deg C BP (exp database): 125-127 @ 2 mm Hg deg C VP (exp database): 6.38E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 18.87 log Kow used: 3.56 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L (25 deg C) Exper. Ref: MARTIN,H & WORTHING,CR (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.868 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: MARTIN,H & WORTHING,CR (1977) 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 : 1.58E-006 atm-m3/mole Group Method: Incomplete Exper Database: 4.37E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.280E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (exp database) Log Kaw used: -3.748 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9375 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7775 (weeks ) Biowin4 (Primary Survey Model) : 3.9374 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2912 Biowin6 (MITI Non-Linear Model): 0.1107 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): 0.0851 Pa (0.000638 mm Hg) Log Koa (Koawin est ): 7.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E-005 Octanol/air (Koa) model: 4.99E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00127 Mackay model : 0.00281 Octanol/air (Koa) model: 0.000399 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.1276 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 443.8 Log Koc: 2.647 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 = 2.041 (BCF = 110) log Kow used: 3.56 (expkow database) Volatilization from Water: Henry LC: 4.37E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 217.8 hours (9.076 days) Half-Life from Model Lake : 2512 hours (104.7 days) Removal In Wastewater Treatment: Total removal: 14.67 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.26 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.107 1.03 1000 Water 24.4 360 1000 Soil 74.3 720 1000 Sediment 1.22 3.24e+003 0 Persistence Time: 462 hr
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