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CAS Num: 099583-29-6
SMILES : O=C(C1=NCCC1)C
CHEM : 2-ACETYL-1-PYRROLINE
MOL FOR: C6 H9 N1 O1
MOL WT : 111.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 170.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 202 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4103
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9690.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.06E-005 atm-m3/mole (5.13E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.417E-005 atm-m3/mole (5.489E+000 Pa-m3/mole)
VP: 1.52 mm Hg (source: MPBPVP)
WS: 4.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -2.684 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.344
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7015
Biowin2 (Non-Linear Model) : 0.7266
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9311 (weeks )
Biowin4 (Primary Survey Model) : 3.6652 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5588
Biowin6 (MITI Non-Linear Model): 0.7067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0046
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): 184 Pa (1.38 mm Hg)
Log Koa (Koawin est ): 4.344
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E-008
Octanol/air (Koa) model: 5.42E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.89E-007
Mackay model : 1.3E-006
Octanol/air (Koa) model: 4.34E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6091 E-12 cm3/molecule-sec
Half-Life = 2.321 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.848 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.47E-007 (Junge-Pankow, Mackay avg)
4.34E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.45 L/kg (MCI method)
Log Koc: 1.454 (MCI method)
Koc : 109.4 L/kg (Kow method)
Log Koc: 2.039 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.764 (BCF = 5.805 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9574 days (HL = 0.1103 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.661 (BCF = 4.586)
Log BAF Arnot-Gobas method (upper trophic) = 0.661 (BAF = 4.586)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 5.06E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.27 hours
Half-Life from Model Lake : 233.2 hours (9.717 days)
Removal In Wastewater Treatment:
Total removal: 4.62 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 2.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.29 55.7 1000
Water 32.6 360 1000
Soil 62 720 1000
Sediment 0.0983 3.24e+003 0
Persistence Time: 365 hr