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Methyl 2-bromo-4-(bromomethyl)benzoate
COC(=O)c1ccc(cc1Br)CBr
InChI=1S/C9H8Br2O2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
ZTDXOVAPGGNGSD-UHFFFAOYSA-N
CSID:14434206, http://www.chemspider.com/Chemical-Structure.14434206.html (accessed 13:15, Apr 25, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.89 (Adapted Stein & Brown method) Melting Pt (deg C): 89.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000233 (Modified Grain method) Subcooled liquid VP: 0.000982 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): 9.128 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.705 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.034E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -4.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6186 Biowin2 (Non-Linear Model) : 0.0321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5518 (weeks-months) Biowin4 (Primary Survey Model) : 3.5142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3726 Biowin6 (MITI Non-Linear Model): 0.0619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9938 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): 0.131 Pa (0.000982 mm Hg) Log Koa (Koawin est ): 7.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E-005 Octanol/air (Koa) model: 1.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000827 Mackay model : 0.00183 Octanol/air (Koa) model: 0.00111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8858 E-12 cm3/molecule-sec Half-Life = 12.075 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 401.1 Log Koc: 2.603 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.867E-002 L/mol-sec Kb Half-Life at pH 8: 101.972 days Kb Half-Life at pH 7: 2.792 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.079 (BCF = 119.9) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.76E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 585.6 hours (24.4 days) Half-Life from Model Lake : 6535 hours (272.3 days) Removal In Wastewater Treatment: Total removal: 15.86 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.57 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2 290 1000 Water 16.8 900 1000 Soil 79.6 1.8e+003 1000 Sediment 1.58 8.1e+003 0 Persistence Time: 1.17e+003 hr
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