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4-(2-Oxopropyl)phenyl acetate
O=C(C)Oc1ccc(cc1)CC(C)=O
InChI=1S/C11H12O3/c1-8(12)7-10-3-5-11(6-4-10)14-9(2)13/h3-6H,7H2,1-2H3
VJHQSLSGLIVQJE-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.37 (Adapted Stein & Brown method) Melting Pt (deg C): 62.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00201 (Modified Grain method) Subcooled liquid VP: 0.00446 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): 5848 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3651.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.693E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -5.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8917 Biowin2 (Non-Linear Model) : 0.9888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8173 (weeks ) Biowin4 (Primary Survey Model) : 3.7086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5798 Biowin6 (MITI Non-Linear Model): 0.6572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0466 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): 0.595 Pa (0.00446 mm Hg) Log Koa (Koawin est ): 6.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04E-006 Octanol/air (Koa) model: 1.47E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000182 Mackay model : 0.000403 Octanol/air (Koa) model: 0.000117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4034 E-12 cm3/molecule-sec Half-Life = 2.429 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.148 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.57 Log Koc: 1.563 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.198E+000 L/mol-sec Kb Half-Life at pH 8: 6.697 days Kb Half-Life at pH 7: 66.970 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.124 (BCF = 1.329) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 4.81E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.688E+004 hours (703.2 days) Half-Life from Model Lake : 1.842E+005 hours (7676 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.865 58.3 1000 Water 35.7 360 1000 Soil 63.4 720 1000 Sediment 0.0725 3.24e+003 0 Persistence Time: 543 hr
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