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1-Nitro-2-tridecanol
CCCCCCCCCCCC(C[N+](=O)[O-])O
InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3
FWVFEWHEOYAZDQ-UHFFFAOYSA-N
CSID:104323, http://www.chemspider.com/Chemical-Structure.104323.html (accessed 20:10, Jun 5, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.48 (Adapted Stein & Brown method) Melting Pt (deg C): 108.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-006 (Modified Grain method) Subcooled liquid VP: 9.14E-006 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): 2.099 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-008 atm-m3/mole Group Method: 4.66E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.153E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -5.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8979 Biowin2 (Non-Linear Model) : 0.9232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1153 (weeks ) Biowin4 (Primary Survey Model) : 3.8923 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6366 Biowin6 (MITI Non-Linear Model): 0.7485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6916 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): 0.00122 Pa (9.14E-006 mm Hg) Log Koa (Koawin est ): 10.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00246 Octanol/air (Koa) model: 0.00272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0817 Mackay model : 0.165 Octanol/air (Koa) model: 0.179 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4728 E-12 cm3/molecule-sec Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.295 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 650.6 Log Koc: 2.813 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 = 1.625 (BCF = 42.16) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 4.66E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.968E+004 hours (820.1 days) Half-Life from Model Lake : 2.148E+005 hours (8952 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.487 16.6 1000 Water 18 360 1000 Soil 76.9 720 1000 Sediment 4.63 3.24e+003 0 Persistence Time: 654 hr
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