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4-Acetylphenyl benzoate
CC(=O)c1ccc(cc1)OC(=O)c2ccccc2
InChI=1S/C15H12O3/c1-11(16)12-7-9-14(10-8-12)18-15(17)13-5-3-2-4-6-13/h2-10H,1H3
HFHIRXFGKJJNIT-UHFFFAOYSA-N
CSID:495220, http://www.chemspider.com/Chemical-Structure.495220.html (accessed 03:21, Jul 2, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.30 (Adapted Stein & Brown method) Melting Pt (deg C): 109.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-005 (Modified Grain method) Subcooled liquid VP: 0.000104 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): 125.9 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 232.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.842E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -6.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9423 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8080 (weeks ) Biowin4 (Primary Survey Model) : 3.7127 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5332 Biowin6 (MITI Non-Linear Model): 0.4925 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1042 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): 0.0139 Pa (0.000104 mm Hg) Log Koa (Koawin est ): 8.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000216 Octanol/air (Koa) model: 0.000138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00775 Mackay model : 0.017 Octanol/air (Koa) model: 0.0109 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7126 E-12 cm3/molecule-sec Half-Life = 2.881 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 472.1 Log Koc: 2.674 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.578E+000 L/mol-sec Kb Half-Life at pH 8: 5.083 days Kb Half-Life at pH 7: 50.826 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.559 (BCF = 3.619) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 2.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.878E+004 hours (1616 days) Half-Life from Model Lake : 4.232E+005 hours (1.763E+004 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.367 69.1 1000 Water 18.5 360 1000 Soil 81 720 1000 Sediment 0.189 3.24e+003 0 Persistence Time: 718 hr
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