O,O-Diethyl S-[2-(ethylsulfanyl)ethyl] phosphorodithioate
CCOP(=S)(OCC)SCCSCC
InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
DOFZAZXDOSGAJZ-UHFFFAOYSA-N
CSID:3006, http://www.chemspider.com/Chemical-Structure.3006.html (accessed 07:07, Jun 2, 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) = 3.86 Log Kow (Exper. database match) = 4.02 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.07 (Adapted Stein & Brown method) Melting Pt (deg C): 6.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00035 (Modified Grain method) MP (exp database): -25 deg C BP (exp database): 132-133 @ 1.5 mm Hg deg C VP (exp database): 9.75E-05 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.364 log Kow used: 4.02 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 16.3 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.895 mg/L Wat Sol (Exper. database match) = 16.30 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 : 2.10E-006 atm-m3/mole Group Method: Incomplete Exper Database: 2.16E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.986E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (exp database) Log Kaw used: -4.054 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9309 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7465 (weeks-months) Biowin4 (Primary Survey Model) : 3.9172 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2988 Biowin6 (MITI Non-Linear Model): 0.1131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2543 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): 0.013 Pa (9.75E-005 mm Hg) Log Koa (Koawin est ): 8.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000231 Octanol/air (Koa) model: 2.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00827 Mackay model : 0.0181 Octanol/air (Koa) model: 0.00232 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.2926 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 818.5 Log Koc: 2.913 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 = 2.395 (BCF = 248.5) log Kow used: 4.02 (expkow database) Volatilization from Water: Henry LC: 2.16E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 450.7 hours (18.78 days) Half-Life from Model Lake : 5055 hours (210.6 days) Removal In Wastewater Treatment: Total removal: 31.05 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.64 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0831 1.93 1000 Water 16.9 900 1000 Soil 78.8 1.8e+003 1000 Sediment 4.18 8.1e+003 0 Persistence Time: 1.09e+003 hr
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