1-Nitropyrene
c1cc2ccc3ccc(c4c3c2c(c1)cc4)[N+](=O)[O-]
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
ALRLPDGCPYIVHP-UHFFFAOYSA-N
CSID:20390, http://www.chemspider.com/Chemical-Structure.20390.html (accessed 00:13, Apr 19, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.73 (Adapted Stein & Brown method) Melting Pt (deg C): 253.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-015 (Modified Grain method) Subcooled liquid VP: 3.84E-013 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): 12.46 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.303E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -15.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0279 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8512 (months ) Biowin4 (Primary Survey Model) : 2.7873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0383 Biowin6 (MITI Non-Linear Model): 0.0354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4605 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): 5.12E-011 Pa (3.84E-013 mm Hg) Log Koa (Koawin est ): 17.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E+004 Octanol/air (Koa) model: 2.35E+005 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 = 10.6898 E-12 cm3/molecule-sec Half-Life = 1.001 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.007 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 : 3.499E+005 Log Koc: 5.544 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 = 1.264 (BCF = 18.35) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 9.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.018E+014 hours (4.243E+012 days) Half-Life from Model Lake : 1.111E+015 hours (4.628E+013 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.000203 24 1000 Water 14.1 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 0.133 1.3e+004 0 Persistence Time: 2.41e+003 hr
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