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CAS Number: 23105-58-0
SMILES : CC(=O)N1CCC=C1
CHEM :
MOL FOR: C6 H9 N1 O1
MOL WT : 111.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 195.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.452 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 60.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.722e+004
log Kow used: 0.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0168e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.53E-008 atm-m3/mole (6.61E-003 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: 8.560E-007 atm-m3/mole (8.673E-002 Pa-m3/mole)
VP: 0.452 mm Hg (source: MPBPVP)
WS: 7.72E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.17 (KowWin est)
Log Kaw used: -5.574 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.744
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9048
Biowin2 (Non-Linear Model) : 0.9840
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8993 (weeks )
Biowin4 (Primary Survey Model) : 3.8928 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5604
Biowin6 (MITI Non-Linear Model): 0.6797
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1984
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): 55.1 Pa (0.413 mm Hg)
Log Koa (Koawin est ): 5.744
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.45E-008
Octanol/air (Koa) model: 1.36E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.97E-006
Mackay model : 4.36E-006
Octanol/air (Koa) model: 1.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.6918 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.436 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
3.16E-006 (Junge-Pankow, Mackay avg)
1.09E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.49 L/kg (MCI method)
Log Koc: 1.130 (MCI method)
Koc : 9.371 L/kg (Kow method)
Log Koc: 0.972 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7298 days (HL = 0.01863 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.96)
Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.96)
log Kow used: 0.17 (estimated)
Volatilization from Water:
Henry LC: 6.53E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9453 hours (393.9 days)
Half-Life from Model Lake : 1.032E+005 hours (4301 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.363 4.05 1000
Water 35.6 360 1000
Soil 63.9 720 1000
Sediment 0.0855 3.24e+003 0
Persistence Time: 432 hr