Try beta.chemspider
O-Ethyl O-(2,4,5-trichlorophenyl) ethylphosphonothioate
CCOP(=S)(CC)Oc1cc(c(cc1Cl)Cl)Cl
InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3
ANIAQSUBRGXWLS-UHFFFAOYSA-N
CSID:9105, http://www.chemspider.com/Chemical-Structure.9105.html (accessed 15:22, May 21, 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) = 5.86 Log Kow (Exper. database match) = 5.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.94 (Adapted Stein & Brown method) Melting Pt (deg C): 50.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-005 (Modified Grain method) BP (exp database): 108 @ 0.01 mm Hg deg C VP (exp database): 1.50E-05 mm Hg at 25 deg C Subcooled liquid VP: 2.67E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2656 log Kow used: 5.23 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.59 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48483 mg/L Wat Sol (Exper. database match) = 0.59 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 : 1.53E-004 atm-m3/mole Group Method: Incomplete Exper Database: 1.12E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.404E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (exp database) Log Kaw used: -3.339 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0415 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8422 (months ) Biowin4 (Primary Survey Model) : 2.8704 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1457 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6688 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): 0.00356 Pa (2.67E-005 mm Hg) Log Koa (Koawin est ): 8.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000843 Octanol/air (Koa) model: 9.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0295 Mackay model : 0.0632 Octanol/air (Koa) model: 0.00723 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.6323 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3703 Log Koc: 3.569 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 = 3.327 (BCF = 2124) log Kow used: 5.23 (expkow database) Volatilization from Water: Henry LC: 1.12E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 97.34 hours (4.056 days) Half-Life from Model Lake : 1215 hours (50.63 days) Removal In Wastewater Treatment: Total removal: 83.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.01 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0691 3.49 1000 Water 7.11 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 35.5 1.3e+004 0 Persistence Time: 2.42e+003 hr
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