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2-(4-Biphenylyl)-2-oxoethyl laurate
CCCCCCCCCCCC(=O)OCC(=O)c1ccc(cc1)c2ccccc2
InChI=1S/C26H34O3/c1-2-3-4-5-6-7-8-9-13-16-26(28)29-21-25(27)24-19-17-23(18-20-24)22-14-11-10-12-15-22/h10-12,14-15,17-20H,2-9,13,16,21H2,1H3
FQLBSEGUJXFREL-UHFFFAOYSA-N
CSID:214607, http://www.chemspider.com/Chemical-Structure.214607.html (accessed 05:48, Apr 27, 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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.02 (Adapted Stein & Brown method) Melting Pt (deg C): 194.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-010 (Modified Grain method) Subcooled liquid VP: 3.46E-008 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): 0.0006058 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00035509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-007 atm-m3/mole Group Method: 1.90E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.945E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -5.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9772 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7653 (weeks ) Biowin4 (Primary Survey Model) : 3.7592 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6178 Biowin6 (MITI Non-Linear Model): 0.5597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1361 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.61E-006 Pa (3.46E-008 mm Hg) Log Koa (Koawin est ): 12.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.65 Octanol/air (Koa) model: 2.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5727 E-12 cm3/molecule-sec Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.155E+005 Log Koc: 5.619 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.709E-001 L/mol-sec Kb Half-Life at pH 8: 17.037 days Kb Half-Life at pH 7: 170.366 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.252 (BCF = 17.86) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 2.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5386 hours (224.4 days) Half-Life from Model Lake : 5.892E+004 hours (2455 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.258 12.5 1000 Water 3.56 360 1000 Soil 32.6 720 1000 Sediment 63.6 3.24e+003 0 Persistence Time: 1.36e+003 hr
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