Try beta.chemspider
Ethyl [(dimethoxyphosphorothioyl)sulfanyl](phenyl)acetate
CCOC(=O)C(c1ccccc1)SP(=S)(OC)OC
InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
XAMUDJHXFNRLCY-UHFFFAOYSA-N
CSID:16492, http://www.chemspider.com/Chemical-Structure.16492.html (accessed 00:48, 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) = 3.47 Log Kow (Exper. database match) = 3.69 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.50 (Adapted Stein & Brown method) Melting Pt (deg C): 16.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-005 (Modified Grain method) MP (exp database): 17.5 deg C BP (exp database): 186.5 @ 5 mm Hg deg C VP (exp database): 2.60E-06 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.579 log Kow used: 3.69 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 11 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.516 mg/L Wat Sol (Exper. database match) = 11.00 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 : 1.61E-008 atm-m3/mole Group Method: Incomplete Exper Database: 5.48E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.666E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (exp database) Log Kaw used: -6.650 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2112 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8072 (weeks ) Biowin4 (Primary Survey Model) : 4.0847 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3395 Biowin6 (MITI Non-Linear Model): 0.1424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0963 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): 0.000347 Pa (2.6E-006 mm Hg) Log Koa (Koawin est ): 10.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00865 Octanol/air (Koa) model: 0.00537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.238 Mackay model : 0.409 Octanol/air (Koa) model: 0.301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.1923 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 737.8 Log Koc: 2.868 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.999E-003 L/mol-sec Kb Half-Life at pH 8: 2.441 years Kb Half-Life at pH 7: 24.406 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.141 (BCF = 138.5) log Kow used: 3.69 (expkow database) Volatilization from Water: Henry LC: 5.48E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.912E+005 hours (7968 days) Half-Life from Model Lake : 2.086E+006 hours (8.693E+004 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.0747 3.33 1000 Water 17.9 360 1000 Soil 80.9 720 1000 Sediment 1.18 3.24e+003 0 Persistence Time: 681 hr
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