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3-(Chloroperoxy)benzoic acid
C1=CC(=CC(=C1)OOCl)C(=O)O
InChI=1S/C7H5ClO4/c8-12-11-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
FQAWBGAIOYWONH-UHFFFAOYSA-N
Date of deprecation: 18:22, Apr 8, 2015 Reason for deprecation: Deprecate record: appears to bee the result of a name to structure conversion error
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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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.39 (Adapted Stein & Brown method) Melting Pt (deg C): 91.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000319 (Modified Grain method) Subcooled liquid VP: 0.00139 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3073 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1171.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.576E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8346 Biowin2 (Non-Linear Model) : 0.9401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8703 (weeks ) Biowin4 (Primary Survey Model) : 3.5834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5610 Biowin6 (MITI Non-Linear Model): 0.5019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7199 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.185 Pa (0.00139 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000584 Mackay model : 0.00129 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3865 E-12 cm3/molecule-sec Half-Life = 1.675 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.64 Log Koc: 1.922 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 = 0.500 (BCF = 3.162) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 2.58E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.122E+004 hours (1301 days) Half-Life from Model Lake : 3.407E+005 hours (1.419E+004 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.469 40.2 1000 Water 31.4 360 1000 Soil 68.1 720 1000 Sediment 0.0717 3.24e+003 0 Persistence Time: 588 hr
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