O,O-Diethyl O-(3,5,6-trichloro-2-pyridinyl) phosphorothioate
CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
SBPBAQFWLVIOKP-UHFFFAOYSA-N
CSID:2629, http://www.chemspider.com/Chemical-Structure.2629.html (accessed 15:11, May 30, 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) = 4.66 Log Kow (Exper. database match) = 4.96 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.43 (Adapted Stein & Brown method) Melting Pt (deg C): 82.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method) MP (exp database): 42 deg C VP (exp database): 2.03E-05 mm Hg at 25 deg C Subcooled liquid VP: 2.99E-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): 0.357 log Kow used: 4.96 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.12 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.011 mg/L Wat Sol (Exper. database match) = 1.12 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 : 2.52E-006 atm-m3/mole Group Method: Incomplete Exper Database: 2.93E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.649E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (exp database) Log Kaw used: -3.922 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1928 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7442 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2925 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0832 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5947 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): 0.00399 Pa (2.99E-005 mm Hg) Log Koa (Koawin est ): 8.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000753 Octanol/air (Koa) model: 0.000187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0265 Mackay model : 0.0568 Octanol/air (Koa) model: 0.0147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.6678 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.400 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6829 Log Koc: 3.834 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 = 3.119 (BCF = 1316) log Kow used: 4.96 (expkow database) Volatilization from Water: Henry LC: 2.93E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 376.1 hours (15.67 days) Half-Life from Model Lake : 4259 hours (177.5 days) Removal In Wastewater Treatment: Total removal: 76.41 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.71 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0239 2.8 1000 Water 4.5 4.32e+003 1000 Soil 75.5 8.64e+003 1000 Sediment 20 3.89e+004 0 Persistence Time: 5.5e+003 hr
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