S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl phosphorodithioate
CCSCCSP(=S)(OC)OC
InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3
OPASCBHCTNRLRM-UHFFFAOYSA-N
CSID:12024, http://www.chemspider.com/Chemical-Structure.12024.html (accessed 07:44, 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) = 2.88 Log Kow (Exper. database match) = 3.15 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.14 (Adapted Stein & Brown method) Melting Pt (deg C): -12.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00148 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 110 @ 0.1 mm Hg deg C VP (exp database): 1.70E-05 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 50.59 log Kow used: 3.15 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 200 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.64 mg/L Wat Sol (Exper. database match) = 200.00 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 : 1.19E-006 atm-m3/mole Group Method: Incomplete Exper Database: 2.76E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.482E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (exp database) Log Kaw used: -5.948 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9442 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8085 (weeks ) Biowin4 (Primary Survey Model) : 3.9577 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2835 Biowin6 (MITI Non-Linear Model): 0.1083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2023 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): 0.00227 Pa (1.7E-005 mm Hg) Log Koa (Koawin est ): 9.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00132 Octanol/air (Koa) model: 0.000308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0456 Mackay model : 0.0957 Octanol/air (Koa) model: 0.024 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.2401 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.280 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.6 Log Koc: 2.381 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 = 1.726 (BCF = 53.15) log Kow used: 3.15 (expkow database) Volatilization from Water: Henry LC: 2.76E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.33E+004 hours (1387 days) Half-Life from Model Lake : 3.634E+005 hours (1.514E+004 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.167 2.56 1000 Water 22.2 360 1000 Soil 77.2 720 1000 Sediment 0.492 3.24e+003 0 Persistence Time: 538 hr
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