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2,4-Dibromo-6-(trifluoromethyl)aniline
c1c(cc(c(c1C(F)(F)F)N)Br)Br
InChI=1S/C7H4Br2F3N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
ZYBKXMTWWFTYKN-UHFFFAOYSA-N
CSID:644276, http://www.chemspider.com/Chemical-Structure.644276.html (accessed 17:15, Jul 4, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.09 (Adapted Stein & Brown method) Melting Pt (deg C): 81.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00125 (Modified Grain method) Subcooled liquid VP: 0.00429 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): 5.206 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.008E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -3.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3791 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5745 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6978 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0078 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3674 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): 0.572 Pa (0.00429 mm Hg) Log Koa (Koawin est ): 7.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E-006 Octanol/air (Koa) model: 1.51E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000189 Mackay model : 0.000419 Octanol/air (Koa) model: 0.00121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1916 E-12 cm3/molecule-sec Half-Life = 55.834 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 873.6 Log Koc: 2.941 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 = 2.241 (BCF = 174) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.63E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 399.4 hours (16.64 days) Half-Life from Model Lake : 4507 hours (187.8 days) Removal In Wastewater Treatment: Total removal: 22.67 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.30 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.616 1.34e+003 1000 Water 6.59 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 1.74 3.89e+004 0 Persistence Time: 4.65e+003 hr
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