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Methyl 3-(acetoxymethyl)-4-bromobenzoate
CC(=O)OCc1cc(ccc1Br)C(=O)OC
InChI=1S/C11H11BrO4/c1-7(13)16-6-9-5-8(11(14)15-2)3-4-10(9)12/h3-5H,6H2,1-2H3
ZLIPDNXEYGOVAH-UHFFFAOYSA-N
CSID:11474634, http://www.chemspider.com/Chemical-Structure.11474634.html (accessed 01:55, Apr 24, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.82 (Adapted Stein & Brown method) Melting Pt (deg C): 16.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00136 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 58.54 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 407.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-008 atm-m3/mole Group Method: 2.13E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.776E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -5.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8489 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7091 (weeks-months) Biowin4 (Primary Survey Model) : 3.7379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6820 Biowin6 (MITI Non-Linear Model): 0.7122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7270 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): 0.181 Pa (0.00136 mm Hg) Log Koa (Koawin est ): 8.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-005 Octanol/air (Koa) model: 0.000107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000597 Mackay model : 0.00132 Octanol/air (Koa) model: 0.00848 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2346 E-12 cm3/molecule-sec Half-Life = 4.787 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 57.438 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103.6 Log Koc: 2.015 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.595E-001 L/mol-sec Kb Half-Life at pH 8: 14.338 days Kb Half-Life at pH 7: 143.383 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.461 (BCF = 28.89) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.13E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.658E+005 hours (1.941E+004 days) Half-Life from Model Lake : 5.081E+006 hours (2.117E+005 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.0165 115 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.208 8.1e+003 0 Persistence Time: 1.73e+003 hr
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