O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate
COP(=S)(c1ccccc1)Oc2cc(c(cc2Cl)Br)Cl
InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3
CVRALZAYCYJELZ-UHFFFAOYSA-N
CSID:28496, http://www.chemspider.com/Chemical-Structure.28496.html (accessed 03:52, Apr 19, 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) = 6.34 Log Kow (Exper. database match) = 6.31 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.29 (Adapted Stein & Brown method) Melting Pt (deg C): 84.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-007 (Modified Grain method) MP (exp database): 70.4 deg C VP (exp database): 2.30E-08 mm Hg at 20 deg C Subcooled liquid VP: 6.47E-008 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01053 log Kow used: 6.31 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.03 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074995 mg/L Wat Sol (Exper. database match) = 0.03 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 : 1.20E-006 atm-m3/mole Group Method: Incomplete Exper Database: 2.65E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.830E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (exp database) Log Kaw used: -3.965 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2043 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7614 (months ) Biowin4 (Primary Survey Model) : 2.7739 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2767 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4979 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): 8.63E-006 Pa (6.47E-008 mm Hg) Log Koa (Koawin est ): 10.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.348 Octanol/air (Koa) model: 0.00462 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.27 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9506 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.453E+004 Log Koc: 4.390 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 = 4.159 (BCF = 1.441e+004) log Kow used: 6.31 (expkow database) Volatilization from Water: Henry LC: 2.65E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 450.6 hours (18.77 days) Half-Life from Model Lake : 5085 hours (211.9 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.0459 4.43 1000 Water 2.23 1.44e+003 1000 Soil 34.2 2.88e+003 1000 Sediment 63.5 1.3e+004 0 Persistence Time: 4.19e+003 hr
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