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CAS Number: 872-50-4
SMILES : O=C1CCCN1C
CHEM : 1-Methyl-2-pyrrolidone
MOL FOR: C5 H9 N1 O1
MOL WT : 99.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.11
Log Kow (Exper. database match) = -0.38
Exper. Ref: SASAKI,H ET AL. (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 43.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -24 deg C
BP (exp database): 202 deg C
VP (exp database): 3.45E-01 mm Hg (4.60E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.483e+005
log Kow used: -0.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5016e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.16E-008 atm-m3/mole (3.20E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.20E-09 atm-m3/mole (3.24E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.713E-007 atm-m3/mole (1.735E-002 Pa-m3/mole)
VP: 0.326 mm Hg (source: MPBPVP)
WS: 2.48E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.38 (exp database)
Log Kaw used: -6.883 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.503
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) : 0.6034
Biowin6 (MITI Non-Linear Model): 0.7822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1714
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): 46 Pa (0.345 mm Hg)
Log Koa (Koawin est ): 6.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.52E-008
Octanol/air (Koa) model: 7.82E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-006
Mackay model : 5.22E-006
Octanol/air (Koa) model: 6.25E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9910 E-12 cm3/molecule-sec
Half-Life = 0.486 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.837 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.79E-006 (Junge-Pankow, Mackay avg)
6.25E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.401 L/kg (MCI method)
Log Koc: 0.869 (MCI method)
Koc : 4.651 L/kg (Kow method)
Log Koc: 0.668 (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) = -1.9694 days (HL = 0.01073 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9064)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9064)
log Kow used: -0.38 (expkow database)
Volatilization from Water:
Henry LC: 3.2E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.822E+005 hours (7590 days)
Half-Life from Model Lake : 1.987E+006 hours (8.281E+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 0.066 11.7 1000
Water 32.5 360 1000
Soil 67.3 720 1000
Sediment 0.0697 3.24e+003 0
Persistence Time: 608 hr