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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

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