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4-Bromophenyl 2-acetoxybenzoate
CC(=O)Oc1ccccc1C(=O)Oc2ccc(cc2)Br
InChI=1S/C15H11BrO4/c1-10(17)19-14-5-3-2-4-13(14)15(18)20-12-8-6-11(16)7-9-12/h2-9H,1H3
PBEBMVORVOSRIK-UHFFFAOYSA-N
CSID:2261712, http://www.chemspider.com/Chemical-Structure.2261712.html (accessed 18:57, Jul 6, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.73 (Adapted Stein & Brown method) Melting Pt (deg C): 90.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-006 (Modified Grain method) Subcooled liquid VP: 4E-005 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): 7.332 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.600E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -5.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8260 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6029 (weeks-months) Biowin4 (Primary Survey Model) : 3.6686 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6355 Biowin6 (MITI Non-Linear Model): 0.5560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3368 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): 0.00533 Pa (4E-005 mm Hg) Log Koa (Koawin est ): 9.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000563 Octanol/air (Koa) model: 0.000331 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0199 Mackay model : 0.0431 Octanol/air (Koa) model: 0.0258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7769 E-12 cm3/molecule-sec Half-Life = 3.852 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 46.221 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0315 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1225 Log Koc: 3.088 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.120E+000 L/mol-sec Kb Half-Life at pH 8: 3.784 days Kb Half-Life at pH 7: 37.839 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.019 (BCF = 104.6) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 6.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.743E+004 hours (726.3 days) Half-Life from Model Lake : 1.903E+005 hours (7929 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.349 92.4 1000 Water 12.8 900 1000 Soil 85.8 1.8e+003 1000 Sediment 1 8.1e+003 0 Persistence Time: 1.61e+003 hr
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