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1-(1-Pyrrolidinyl)-1-tridecanone
CCCCCCCCCCCCC(=O)N1CCCC1
InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)18-15-12-13-16-18/h2-16H2,1H3
MMVXEDLBCRDEAG-UHFFFAOYSA-N
CSID:268888, http://www.chemspider.com/Chemical-Structure.268888.html (accessed 22:51, Jun 15, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.73 (Adapted Stein & Brown method) Melting Pt (deg C): 112.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-006 (Modified Grain method) Subcooled liquid VP: 6.94E-005 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): 0.2158 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.70202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.570E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -4.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9388 Biowin2 (Non-Linear Model) : 0.9769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8523 (weeks ) Biowin4 (Primary Survey Model) : 3.9364 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6660 Biowin6 (MITI Non-Linear Model): 0.7990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3233 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): 0.00925 Pa (6.94E-005 mm Hg) Log Koa (Koawin est ): 10.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000324 Octanol/air (Koa) model: 0.00392 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0253 Octanol/air (Koa) model: 0.239 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8002 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.4E+004 Log Koc: 4.531 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 = 2.756 (BCF = 570.1) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 9.46E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1014 hours (42.24 days) Half-Life from Model Lake : 1.12E+004 hours (466.5 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.312 6.29 1000 Water 9.31 360 1000 Soil 41 720 1000 Sediment 49.4 3.24e+003 0 Persistence Time: 864 hr
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