1-(4-Chlorophenyl)ethanone
CC(=O)c1ccc(cc1)Cl
InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
BUZYGTVTZYSBCU-UHFFFAOYSA-N
CSID:13835126, http://www.chemspider.com/Chemical-Structure.13835126.html (accessed 08:20, Apr 16, 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) = 2.32 Log Kow (Exper. database match) = 2.32 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.46 (Adapted Stein & Brown method) Melting Pt (deg C): 20.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0704 (Mean VP of Antoine & Grain methods) MP (exp database): 20 deg C BP (exp database): 232 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 755.9 log Kow used: 2.32 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1608.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-006 atm-m3/mole Group Method: 9.30E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.895E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (exp database) Log Kaw used: -3.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4984 Biowin2 (Non-Linear Model) : 0.1604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6285 (weeks-months) Biowin4 (Primary Survey Model) : 3.4371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4094 Biowin6 (MITI Non-Linear Model): 0.3051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4194 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): 8.88 Pa (0.0666 mm Hg) Log Koa (Koawin est ): 5.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E-007 Octanol/air (Koa) model: 1.73E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.22E-005 Mackay model : 2.7E-005 Octanol/air (Koa) model: 1.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3524 E-12 cm3/molecule-sec Half-Life = 7.909 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 94.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.82 Log Koc: 1.874 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 = 0.246 (BCF = 1.764) log Kow used: 2.32 (expkow database) Volatilization from Water: Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 79.55 hours (3.314 days) Half-Life from Model Lake : 972 hours (40.5 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.57 percent Total to Air: 0.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.92 190 1000 Water 24.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.15 8.1e+003 0 Persistence Time: 895 hr
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