1-Nitro-3-nitrosopyrene
c1cc2ccc3c(cc(c4c3c2c(c1)cc4)[N+](=O)[O-])N=O
InChI=1S/C16H8N2O3/c19-17-13-8-14(18(20)21)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H
ORRRIEPKBDVTQB-UHFFFAOYSA-N
CSID:112649, http://www.chemspider.com/Chemical-Structure.112649.html (accessed 09:30, Dec 11, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.61 (Adapted Stein & Brown method) Melting Pt (deg C): 260.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-016 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 11.05 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -17.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0418 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7871 (months ) Biowin4 (Primary Survey Model) : 2.7455 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0562 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3651 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): 1.63E-011 Pa (1.22E-013 mm Hg) Log Koa (Koawin est ): 19.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+005 Octanol/air (Koa) model: 1.67E+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 = 19.5106 E-12 cm3/molecule-sec Half-Life = 0.548 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.579 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 : 1.118E+006 Log Koc: 6.048 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 = 1.164 (BCF = 14.58) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 9.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.028E+016 hours (4.285E+014 days) Half-Life from Model Lake : 1.122E+017 hours (4.674E+015 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 7.34e-006 13.2 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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