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Pentyl nitrate
CCCCCO[N+](=O)[O-]
InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
HSNWZBCBUUSSQD-UHFFFAOYSA-N
CSID:55191, http://www.chemspider.com/Chemical-Structure.55191.html (accessed 18:39, Apr 25, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 156.69 (Adapted Stein & Brown method) Melting Pt (deg C): -38.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89 (Mean VP of Antoine & Grain methods) MP (exp database): < 0 deg C BP (exp database): 157 deg C VP (exp database): 5.07E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 424.2 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 360 mg/L (25 deg C) Exper. Ref: HAUFF,K ET AL. (1998) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 416.45 mg/L Wat Sol (Exper. database match) = 360.00 Exper. Ref: HAUFF,K ET AL. (1998) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-004 atm-m3/mole Group Method: Incomplete Exper Database: 1.66E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.194E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -1.168 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7926 Biowin2 (Non-Linear Model) : 0.9508 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2033 (weeks ) Biowin4 (Primary Survey Model) : 3.9247 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5141 Biowin6 (MITI Non-Linear Model): 0.6033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5427 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): 676 Pa (5.07 mm Hg) Log Koa (Koawin est ): 3.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.44E-009 Octanol/air (Koa) model: 1.9E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.6E-007 Mackay model : 3.55E-007 Octanol/air (Koa) model: 1.52E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3649 E-12 cm3/molecule-sec Half-Life = 3.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.145 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.58E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.395 (BCF = 24.83) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 0.00166 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.584 hours Half-Life from Model Lake : 114 hours (4.752 days) Removal In Wastewater Treatment: Total removal: 42.16 percent Total biodegradation: 0.07 percent Total sludge adsorption: 2.85 percent Total to Air: 39.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14.2 81.7 1000 Water 26.6 360 1000 Soil 58.9 720 1000 Sediment 0.268 3.24e+003 0 Persistence Time: 252 hr
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