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2-Methylbenzoyl chloride
Cc1ccccc1C(=O)Cl
InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
GPZXFICWCMCQPF-UHFFFAOYSA-N
CSID:63460, http://www.chemspider.com/Chemical-Structure.63460.html (accessed 09:55, Apr 26, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.33 (Adapted Stein & Brown method) Melting Pt (deg C): 19.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.183 (Mean VP of Antoine & Grain methods) BP (exp database): 213.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1464 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2552.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.543E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -2.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7286 Biowin2 (Non-Linear Model) : 0.8007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7827 (weeks ) Biowin4 (Primary Survey Model) : 3.5562 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3265 Biowin6 (MITI Non-Linear Model): 0.2406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0826 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): 22.5 Pa (0.169 mm Hg) Log Koa (Koawin est ): 4.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E-007 Octanol/air (Koa) model: 3.95E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.81E-006 Mackay model : 1.07E-005 Octanol/air (Koa) model: 3.16E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7762 E-12 cm3/molecule-sec Half-Life = 2.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.73E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.25 Log Koc: 1.931 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 = 0.828 (BCF = 6.722) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 0.000145 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.289 hours Half-Life from Model Lake : 172.9 hours (7.203 days) Removal In Wastewater Treatment: Total removal: 8.82 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 percent Total to Air: 6.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.08 53.7 1000 Water 30.8 360 1000 Soil 62 720 1000 Sediment 0.106 3.24e+003 0 Persistence Time: 321 hr
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