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3-Nitrobenzo[k]fluoranthene
c1ccc2cc-3c(cc2c1)-c4cccc5c4c3ccc5[N+](=O)[O-]
InChI=1S/C20H11NO2/c22-21(23)19-9-8-15-18-11-13-5-2-1-4-12(13)10-17(18)14-6-3-7-16(19)20(14)15/h1-11H
SOJSECJEJPKNFV-UHFFFAOYSA-N
CSID:132152, http://www.chemspider.com/Chemical-Structure.132152.html (accessed 07:22, Jun 5, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.63 (Adapted Stein & Brown method) Melting Pt (deg C): 286.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-018 (Modified Grain method) Subcooled liquid VP: 2.17E-015 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): 0.6407 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.84E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.691E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -16.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0518 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7406 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7151 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0942 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6513 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): 2.89E-013 Pa (2.17E-015 mm Hg) Log Koa (Koawin est ): 20.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+007 Octanol/air (Koa) model: 3.65E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5387 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.967E+006 Log Koc: 6.598 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 = 2.169 (BCF = 147.7) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 8.84E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.144E+015 hours (4.766E+013 days) Half-Life from Model Lake : 1.248E+016 hours (5.2E+014 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.00127 7.89 1000 Water 4.42 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.913 3.89e+004 0 Persistence Time: 7.76e+003 hr
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