1-(2-Fluorophenyl)ethanone
CC(=O)c1ccccc1F
InChI=1S/C8H7FO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
QMATYTFXDIWACW-UHFFFAOYSA-N
CSID:87348, http://www.chemspider.com/Chemical-Structure.87348.html (accessed 18:24, Mar 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 185.10 (Adapted Stein & Brown method) Melting Pt (deg C): -4.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.753 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2139 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6139.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-005 atm-m3/mole Group Method: 3.08E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.399E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -3.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1214 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4645 (weeks-months) Biowin4 (Primary Survey Model) : 3.6397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4696 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0171 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): 91.3 Pa (0.685 mm Hg) Log Koa (Koawin est ): 5.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E-008 Octanol/air (Koa) model: 3.91E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.19E-006 Mackay model : 2.63E-006 Octanol/air (Koa) model: 3.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3285 E-12 cm3/molecule-sec Half-Life = 4.594 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 55.122 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.91E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 76.38 Log Koc: 1.883 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 = -0.097 (BCF = 0.7998) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 23.54 hours Half-Life from Model Lake : 355.4 hours (14.81 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 percent Total to Air: 1.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.14 110 1000 Water 32.7 900 1000 Soil 63 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 668 hr
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