O-(2,5-Dichloro-4-iodophenyl) O,O-dimethyl phosphorothioate
COP(=S)(OC)Oc1cc(c(cc1Cl)I)Cl
InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3
LFVLUOAHQIVABZ-UHFFFAOYSA-N
CSID:26915, http://www.chemspider.com/Chemical-Structure.26915.html (accessed 07:44, Mar 29, 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) = 5.39 Log Kow (Exper. database match) = 5.51 Exper. Ref: DeBruijn,J et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.04 (Adapted Stein & Brown method) Melting Pt (deg C): 78.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-006 (Modified Grain method) MP (exp database): 72-73 deg C VP (exp database): 8.25E-07 mm Hg at 20 deg C Subcooled liquid VP: 2.41E-006 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): 0.0501 log Kow used: 5.51 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.1 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35531 mg/L Wat Sol (Exper. database match) = 0.10 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 : 5.42E-006 atm-m3/mole Group Method: Incomplete Exper Database: 4.48E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.043E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (exp database) Log Kaw used: -3.737 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2586 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9821 (months ) Biowin4 (Primary Survey Model) : 3.2595 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7162 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2085 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): 0.000321 Pa (2.41E-006 mm Hg) Log Koa (Koawin est ): 9.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00934 Octanol/air (Koa) model: 0.000434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.252 Mackay model : 0.428 Octanol/air (Koa) model: 0.0335 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8212 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.182 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.34 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2008 Log Koc: 3.303 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 = 3.543 (BCF = 3489) log Kow used: 5.51 (expkow database) Volatilization from Water: Henry LC: 4.48E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 267.7 hours (11.15 days) Half-Life from Model Lake : 3090 hours (128.8 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.65 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0684 4.36 1000 Water 5.34 1.44e+003 1000 Soil 48 2.88e+003 1000 Sediment 46.6 1.3e+004 0 Persistence Time: 2.91e+003 hr
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