1-Nitro-2-(trifluoromethyl)benzene
c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H
NDZJSUCUYPZXPR-UHFFFAOYSA-N
CSID:9412, http://www.chemspider.com/Chemical-Structure.9412.html (accessed 20:28, Nov 30, 2023)
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) = 2.77 Log Kow (Exper. database match) = 2.58 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 212.44 (Adapted Stein & Brown method) Melting Pt (deg C): 34.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.122 (Modified Grain method) MP (exp database): 32.5 deg C BP (exp database): 217 deg C Subcooled liquid VP: 0.142 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): 123.8 log Kow used: 2.58 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.478E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (exp database) Log Kaw used: -2.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1689 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0943 (months ) Biowin4 (Primary Survey Model) : 3.1892 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0410 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2403 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): 18.9 Pa (0.142 mm Hg) Log Koa (Koawin est ): 4.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-007 Octanol/air (Koa) model: 1.23E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-006 Mackay model : 1.27E-005 Octanol/air (Koa) model: 9.86E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0369 E-12 cm3/molecule-sec Half-Life = 290.042 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1390 Log Koc: 3.143 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 = 1.287 (BCF = 19.35) log Kow used: 2.58 (expkow database) Volatilization from Water: Henry LC: 0.000185 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.786 hours Half-Life from Model Lake : 179 hours (7.46 days) Removal In Wastewater Treatment: Total removal: 11.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.06 percent Total to Air: 8.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.86 6.96e+003 1000 Water 17.3 1.44e+003 1000 Soil 75.6 2.88e+003 1000 Sediment 0.173 1.3e+004 0 Persistence Time: 884 hr
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