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Ethyl (2'-fluoro-4-biphenylyl)acetate
CCOC(=O)Cc1ccc(cc1)c2ccccc2F
InChI=1S/C16H15FO2/c1-2-19-16(18)11-12-7-9-13(10-8-12)14-5-3-4-6-15(14)17/h3-10H,2,11H2,1H3
LLFIDXLQIIWNDE-UHFFFAOYSA-N
CSID:15446155, http://www.chemspider.com/Chemical-Structure.15446155.html (accessed 08:22, Jun 8, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.65 (Adapted Stein & Brown method) Melting Pt (deg C): 105.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-005 (Modified Grain method) Subcooled liquid VP: 0.000102 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): 2.842 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.997E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -4.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0434 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2868 (weeks-months) Biowin4 (Primary Survey Model) : 3.6490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3647 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0691 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): 0.0136 Pa (0.000102 mm Hg) Log Koa (Koawin est ): 8.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000221 Octanol/air (Koa) model: 0.000124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0079 Mackay model : 0.0173 Octanol/air (Koa) model: 0.00981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2700 E-12 cm3/molecule-sec Half-Life = 1.706 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.471 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.614E+004 Log Koc: 4.208 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.793 (BCF = 620.9) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.68E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 561.7 hours (23.41 days) Half-Life from Model Lake : 6263 hours (260.9 days) Removal In Wastewater Treatment: Total removal: 58.14 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.57 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.915 40.9 1000 Water 14.5 900 1000 Soil 72.7 1.8e+003 1000 Sediment 11.9 8.1e+003 0 Persistence Time: 1.26e+003 hr
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