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Methyl 2-chlorobenzoate
COC(=O)c1ccccc1Cl
InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
JAVRNIFMYIJXIE-UHFFFAOYSA-N
CSID:11402, http://www.chemspider.com/Chemical-Structure.11402.html (accessed 07:33, Apr 28, 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) = 2.47 Log Kow (Exper. database match) = 2.38 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.13 (Adapted Stein & Brown method) Melting Pt (deg C): 18.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0907 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 566.9 log Kow used: 2.38 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 889.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-005 atm-m3/mole Group Method: 1.54E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.591E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (exp database) Log Kaw used: -2.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6581 Biowin2 (Non-Linear Model) : 0.9340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7558 (weeks ) Biowin4 (Primary Survey Model) : 3.6652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5878 Biowin6 (MITI Non-Linear Model): 0.5812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1444 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): 11.4 Pa (0.0852 mm Hg) Log Koa (Koawin est ): 5.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-007 Octanol/air (Koa) model: 5.61E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.54E-006 Mackay model : 2.11E-005 Octanol/air (Koa) model: 4.49E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6583 E-12 cm3/molecule-sec Half-Life = 16.248 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 128.2 Log Koc: 2.108 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.133 (BCF = 13.57) log Kow used: 2.38 (expkow database) Volatilization from Water: Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 50.99 hours (2.125 days) Half-Life from Model Lake : 665.8 hours (27.74 days) Removal In Wastewater Treatment: Total removal: 3.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 percent Total to Air: 0.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.36 390 1000 Water 26.6 360 1000 Soil 66.9 720 1000 Sediment 0.154 3.24e+003 0 Persistence Time: 461 hr
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