2-Bromo-3-(trifluoromethyl)pyridine
c1cc(c(nc1)Br)C(F)(F)F
InChI=1S/C6H3BrF3N/c7-5-4(6(8,9)10)2-1-3-11-5/h1-3H
OFGSIPQYQUVVPL-UHFFFAOYSA-N
CSID:4365407, http://www.chemspider.com/Chemical-Structure.4365407.html (accessed 04:12, Apr 20, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 178.59 (Adapted Stein & Brown method) Melting Pt (deg C): 24.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 171.9 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 639.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.782E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -3.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1454 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8366 (months ) Biowin4 (Primary Survey Model) : 3.0750 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2499 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1909 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): 125 Pa (0.939 mm Hg) Log Koa (Koawin est ): 5.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E-008 Octanol/air (Koa) model: 1.12E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.65E-007 Mackay model : 1.92E-006 Octanol/air (Koa) model: 9E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0468 E-12 cm3/molecule-sec Half-Life = 228.466 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.39E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.4 Log Koc: 2.590 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.346 (BCF = 22.2) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 2.44E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 37.61 hours (1.567 days) Half-Life from Model Lake : 536.3 hours (22.35 days) Removal In Wastewater Treatment: Total removal: 4.91 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 percent Total to Air: 1.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.96 5.48e+003 1000 Water 18 1.44e+003 1000 Soil 78.9 2.88e+003 1000 Sediment 0.211 1.3e+004 0 Persistence Time: 1.32e+003 hr
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