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1-Hexyl-2-pyrrolidinone
CCCCCCN1CCCC1=O
InChI=1S/C10H19NO/c1-2-3-4-5-8-11-9-6-7-10(11)12/h2-9H2,1H3
BAWUFGWWCWMUNU-UHFFFAOYSA-N
CSID:70916, http://www.chemspider.com/Chemical-Structure.70916.html (accessed 07:45, Apr 23, 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) = 2.35 Log Kow (Exper. database match) = 2.60 Exper. Ref: Sasaki,H et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.75 (Adapted Stein & Brown method) Melting Pt (deg C): 71.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00336 (Modified Grain method) MP (exp database): 4 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 373.2 log Kow used: 2.60 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.34e+004 mg/L (32 deg C) Exper. Ref: SASAKI,H ET AL. (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1587.2 mg/L Wat Sol (Exper. database match) = 13400.00 Exper. Ref: SASAKI,H ET AL. (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.005E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (exp database) Log Kaw used: -5.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9855 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0692 (weeks ) Biowin4 (Primary Survey Model) : 4.0780 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6419 Biowin6 (MITI Non-Linear Model): 0.8024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3592 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): 0.448 Pa (0.00336 mm Hg) Log Koa (Koawin est ): 7.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7E-006 Octanol/air (Koa) model: 1.84E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000242 Mackay model : 0.000535 Octanol/air (Koa) model: 0.00147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.6988 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000389 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 468.2 Log Koc: 2.670 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 = 1.302 (BCF = 20.04) log Kow used: 2.60 (expkow database) Volatilization from Water: Henry LC: 1.3E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5861 hours (244.2 days) Half-Life from Model Lake : 6.405E+004 hours (2669 days) Removal In Wastewater Treatment: Total removal: 3.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.577 8.1 1000 Water 24.6 360 1000 Soil 74.6 720 1000 Sediment 0.202 3.24e+003 0 Persistence Time: 502 hr
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