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CAS Number: 675-20-7
SMILES : O=C(NCCC1)C1
CHEM : 2-Piperidinone
MOL FOR: C5 H9 N1 O1
MOL WT : 99.13
------------------------------ 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
Log Kow (Exper. database match) = -0.46
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0144 (Modified Grain method)
VP (Pa, 25 deg C) : 1.93 (Modified Grain method)
MP (exp database): 39.5 deg C
BP (exp database): 256 deg C
VP (exp database): 4.38E-03 mm Hg (5.84E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00609 mm Hg (25 deg C, exp database VP )
: 0.812 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.906e+005
log Kow used: -0.46 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.534e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-008 atm-m3/mole (1.93E-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: 6.463E-009 atm-m3/mole (6.549E-004 Pa-m3/mole)
VP: 0.0144 mm Hg (source: MPBPVP)
WS: 2.91E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.46 (exp database)
Log Kaw used: -6.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.647
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9105
Biowin2 (Non-Linear Model) : 0.9865
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9259 (weeks )
Biowin4 (Primary Survey Model) : 3.9101 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6228
Biowin6 (MITI Non-Linear Model): 0.8169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2118
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): 0.812 Pa (0.00609 mm Hg)
Log Koa (Koawin est ): 5.647
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.69E-006
Octanol/air (Koa) model: 1.09E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000133
Mackay model : 0.000295
Octanol/air (Koa) model: 8.71E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9652 E-12 cm3/molecule-sec
Half-Life = 0.630 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.566 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000214 (Junge-Pankow, Mackay avg)
8.71E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.44 L/kg (MCI method)
Log Koc: 1.129 (MCI method)
Koc : 4.417 L/kg (Kow method)
Log Koc: 0.645 (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) = -2.1429 days (HL = 0.007197 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9013)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9013)
log Kow used: -0.46 (expkow database)
Volatilization from Water:
Henry LC: 1.91E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.052E+004 hours (1272 days)
Half-Life from Model Lake : 3.33E+005 hours (1.388E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 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 0.318 15.1 1000
Water 30.7 360 1000
Soil 68.9 720 1000
Sediment 0.0736 3.24e+003 0
Persistence Time: 575 hr