1-Nitrooctane
CCCCCCCC[N+](=O)[O-]
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3
KLGHUFNKRIWCDQ-UHFFFAOYSA-N
CSID:120222, http://www.chemspider.com/Chemical-Structure.120222.html (accessed 09:26, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.05 (Adapted Stein & Brown method) Melting Pt (deg C): 162.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-009 (Modified Grain method) Subcooled liquid VP: 9.37E-008 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): 1863 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.142E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -11.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7797 Biowin2 (Non-Linear Model) : 0.9294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1434 (weeks ) Biowin4 (Primary Survey Model) : 3.8856 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5725 Biowin6 (MITI Non-Linear Model): 0.7651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1830 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): 1.25E-005 Pa (9.37E-008 mm Hg) Log Koa (Koawin est ): 12.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.24 Octanol/air (Koa) model: 2.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0654 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2002 Log Koc: 3.301 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 = 0.710 (BCF = 5.13) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 1.7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.36E+009 hours (1.817E+008 days) Half-Life from Model Lake : 4.756E+010 hours (1.982E+009 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 3.97e-005 13.5 1000 Water 24.8 360 1000 Soil 75.1 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 690 hr
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