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Ethyl (2-bromophenyl)acetate
CCOC(=O)Cc1ccccc1Br
InChI=1S/C10H11BrO2/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3
MZQXAVZPEZUJIJ-UHFFFAOYSA-N
CSID:2060308, http://www.chemspider.com/Chemical-Structure.2060308.html (accessed 21:34, Aug 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.53 (Adapted Stein & Brown method) Melting Pt (deg C): 59.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00272 (Modified Grain method) Subcooled liquid VP: 0.00575 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): 28.54 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.049E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -3.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7503 Biowin2 (Non-Linear Model) : 0.9266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5913 (weeks-months) Biowin4 (Primary Survey Model) : 3.5039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5264 Biowin6 (MITI Non-Linear Model): 0.5648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4508 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): 0.767 Pa (0.00575 mm Hg) Log Koa (Koawin est ): 6.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-006 Octanol/air (Koa) model: 2.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000141 Mackay model : 0.000313 Octanol/air (Koa) model: 0.000185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2171 E-12 cm3/molecule-sec Half-Life = 3.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.896 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 427.2 Log Koc: 2.631 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 = 1.966 (BCF = 92.41) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 7.49E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 123.5 hours (5.145 days) Half-Life from Model Lake : 1478 hours (61.57 days) Removal In Wastewater Treatment: Total removal: 12.50 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.95 percent Total to Air: 0.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.66 79.8 1000 Water 17.6 900 1000 Soil 79.6 1.8e+003 1000 Sediment 1.16 8.1e+003 0 Persistence Time: 1.08e+003 hr
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