1-Methyl-3-nitroanthracene
Cc1cc(cc2c1cc3ccccc3c2)[N+](=O)[O-]
InChI=1S/C15H11NO2/c1-10-6-14(16(17)18)8-13-7-11-4-2-3-5-12(11)9-15(10)13/h2-9H,1H3
LERBQXUGAVZDOF-UHFFFAOYSA-N
CSID:49261, http://www.chemspider.com/Chemical-Structure.49261.html (accessed 14:22, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.77 (Adapted Stein & Brown method) Melting Pt (deg C): 238.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-014 (Modified Grain method) Subcooled liquid VP: 3.83E-012 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): 15.32 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.909E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -14.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6888 Biowin2 (Non-Linear Model) : 0.5504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5978 (weeks-months) Biowin4 (Primary Survey Model) : 3.4354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1012 Biowin6 (MITI Non-Linear Model): 0.0558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7368 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): 5.11E-010 Pa (3.83E-012 mm Hg) Log Koa (Koawin est ): 17.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87E+003 Octanol/air (Koa) model: 3.14E+004 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 = 15.4345 E-12 cm3/molecule-sec Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.316 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 : 1.666E+005 Log Koc: 5.222 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 = 1.232 (BCF = 17.08) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 6.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462E+013 hours (6.093E+011 days) Half-Life from Model Lake : 1.595E+014 hours (6.647E+012 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 0.000187 16.6 1000 Water 15.9 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.65e+003 hr
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