1-Nitrohexane
CCCCCC[N+](=O)[O-]
InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
FEYJIFXFOHFGCC-UHFFFAOYSA-N
CSID:12069, http://www.chemspider.com/Chemical-Structure.12069.html (accessed 15:57, Apr 20, 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.85 (Adapted Stein & Brown method) Melting Pt (deg C): 146.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-008 (Modified Grain method) Subcooled liquid VP: 4.49E-007 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): 1.697e+004 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 511.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.675E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -11.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7930 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2054 (weeks ) Biowin4 (Primary Survey Model) : 3.9261 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5571 Biowin6 (MITI Non-Linear Model): 0.7561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1310 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.99E-005 Pa (4.49E-007 mm Hg) Log Koa (Koawin est ): 12.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0501 Octanol/air (Koa) model: 0.441 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.644 Mackay model : 0.8 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2393 E-12 cm3/molecule-sec Half-Life = 0.659 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 588.6 Log Koc: 2.770 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 = 0.500 (BCF = 3.162) log Kow used: 0.85 (estimated) Volatilization from Water: Henry LC: 9.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.975E+009 hours (2.906E+008 days) Half-Life from Model Lake : 7.61E+010 hours (3.171E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.9e-006 15.8 1000 Water 35.7 360 1000 Soil 64.2 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 602 hr
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