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O-Ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate
CCCSP(=S)(OCC)Oc1ccc(cc1)SC
InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3
JXHJNEJVUNHLKO-UHFFFAOYSA-N
CSID:34067, http://www.chemspider.com/Chemical-Structure.34067.html (accessed 08:22, Apr 24, 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) = 5.65 Log Kow (Exper. database match) = 5.48 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.58 (Adapted Stein & Brown method) Melting Pt (deg C): 34.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-005 (Modified Grain method) MP (exp database): -15 deg C BP (exp database): 155-158 @ 0.1 mm Hg deg C VP (exp database): 1.20E-06 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1893 log Kow used: 5.48 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.31 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19233 mg/L Wat Sol (Exper. database match) = 0.31 Exper. Ref: TOMLIN,C (1994) 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 : 1.60E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.64E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.667E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (exp database) Log Kaw used: -4.174 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9080 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6404 (weeks-months) Biowin4 (Primary Survey Model) : 3.8479 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0900 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8206 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): 0.00016 Pa (1.2E-006 mm Hg) Log Koa (Koawin est ): 9.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0187 Octanol/air (Koa) model: 0.00111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.404 Mackay model : 0.6 Octanol/air (Koa) model: 0.0813 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.4753 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.194 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8903 Log Koc: 3.950 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 = 3.520 (BCF = 3308) log Kow used: 5.48 (expkow database) Volatilization from Water: Henry LC: 1.64E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 642.9 hours (26.79 days) Half-Life from Model Lake : 7164 hours (298.5 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.27 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0594 2.39 1000 Water 7.4 900 1000 Soil 47 1.8e+003 1000 Sediment 45.5 8.1e+003 0 Persistence Time: 1.86e+003 hr
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