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Methyl 4-bromo-2-(trifluoromethoxy)benzoate
COC(=O)c1ccc(cc1OC(F)(F)F)Br
InChI=1S/C9H6BrF3O3/c1-15-8(14)6-3-2-5(10)4-7(6)16-9(11,12)13/h2-4H,1H3
QWWIUYXPVVJVNS-UHFFFAOYSA-N
CSID:17598620, http://www.chemspider.com/Chemical-Structure.17598620.html (accessed 02:52, Jul 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.72 (Adapted Stein & Brown method) Melting Pt (deg C): 61.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00462 (Modified Grain method) Subcooled liquid VP: 0.0101 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): 7.578 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.399E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -3.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2805 Biowin2 (Non-Linear Model) : 0.0947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9714 (months ) Biowin4 (Primary Survey Model) : 3.2945 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6054 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8201 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): 1.35 Pa (0.0101 mm Hg) Log Koa (Koawin est ): 7.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-006 Octanol/air (Koa) model: 5.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-005 Mackay model : 0.000178 Octanol/air (Koa) model: 0.000429 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5667 E-12 cm3/molecule-sec Half-Life = 2.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.106 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 371.3 Log Koc: 2.570 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.276E-001 L/mol-sec Kb Half-Life at pH 8: 62.876 days Kb Half-Life at pH 7: 1.721 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.199 (BCF = 158.1) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 6.44E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 159 hours (6.624 days) Half-Life from Model Lake : 1879 hours (78.31 days) Removal In Wastewater Treatment: Total removal: 20.68 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.14 percent Total to Air: 0.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.91 56.2 1000 Water 13.5 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 2.24 1.3e+004 0 Persistence Time: 1.65e+003 hr
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