2-Nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene
c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F
InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H
HHMCAJWVGYGUEF-UHFFFAOYSA-N
CSID:25404, http://www.chemspider.com/Chemical-Structure.25404.html (accessed 06:50, Mar 29, 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) = 3.81 Log Kow (Exper. database match) = 3.65 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.48 (Adapted Stein & Brown method) Melting Pt (deg C): 150.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-006 (Modified Grain method) MP (exp database): 94 deg C Subcooled liquid VP: 9.57E-006 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): 2.604 log Kow used: 3.65 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13303 mg/L Wat Sol (Exper. database match) = 2.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.416E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (exp database) Log Kaw used: -6.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4073 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5636 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9602 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3346 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0820 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): 0.00128 Pa (9.57E-006 mm Hg) Log Koa (Koawin est ): 9.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00235 Octanol/air (Koa) model: 0.00169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0783 Mackay model : 0.158 Octanol/air (Koa) model: 0.119 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5595 E-12 cm3/molecule-sec Half-Life = 19.118 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.489E+004 Log Koc: 4.396 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 = 2.111 (BCF = 129) log Kow used: 3.65 (expkow database) Volatilization from Water: Henry LC: 1.59E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.671E+004 hours (2780 days) Half-Life from Model Lake : 7.279E+005 hours (3.033E+004 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0268 459 1000 Water 4.62 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.764 3.89e+004 0 Persistence Time: 7.53e+003 hr
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