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1-(4-Chlorophenyl)-1-hexanone
CCCCCC(=O)c1ccc(cc1)Cl
InChI=1S/C12H15ClO/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9H,2-5H2,1H3
FUFUKDZTHYAFKV-UHFFFAOYSA-N
CSID:403214, http://www.chemspider.com/Chemical-Structure.403214.html (accessed 03:29, Jul 4, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.87 (Adapted Stein & Brown method) Melting Pt (deg C): 63.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00147 (Modified Grain method) Subcooled liquid VP: 0.00334 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): 8.482 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-005 atm-m3/mole Group Method: 3.70E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.805E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -3.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5801 Biowin2 (Non-Linear Model) : 0.3525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8028 (weeks ) Biowin4 (Primary Survey Model) : 3.6253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4401 Biowin6 (MITI Non-Linear Model): 0.3263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6331 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): 0.445 Pa (0.00334 mm Hg) Log Koa (Koawin est ): 7.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E-006 Octanol/air (Koa) model: 5.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000243 Mackay model : 0.000539 Octanol/air (Koa) model: 0.000404 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3215 E-12 cm3/molecule-sec Half-Life = 1.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.769 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 907.1 Log Koc: 2.958 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 = 1.758 (BCF = 57.22) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.7E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 24.45 hours (1.019 days) Half-Life from Model Lake : 388.5 hours (16.19 days) Removal In Wastewater Treatment: Total removal: 44.98 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.48 percent Total to Air: 1.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.13 27.5 1000 Water 21.2 360 1000 Soil 71.7 720 1000 Sediment 4.98 3.24e+003 0 Persistence Time: 483 hr
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