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CAS Number: 616-45-5
SMILES : O=C(NCC1)C1
CHEM : 2-Pyrrolidinone
MOL FOR: C4 H7 N1 O1
MOL WT : 85.11
------------------------------ 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) = -0.32
Log Kow (Exper. database match) = -0.85
Exper. Ref: SASAKI,H ET AL. (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.74 (Mean VP of Antoine & Grain methods)
MP (exp database): 23 deg C
BP (exp database): 245 deg C
VP (exp database): 9.49E-03 mm Hg (1.27E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.797e+005
log Kow used: -0.85 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-008 atm-m3/mole (1.46E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.06E-09 atm-m3/mole (1.07E-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: 5.849E-009 atm-m3/mole (5.926E-004 Pa-m3/mole)
VP: 0.0355 mm Hg (source: MPBPVP)
WS: 6.8E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.85 (exp database)
Log Kaw used: -7.363 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.513
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9172
Biowin2 (Non-Linear Model) : 0.9889
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9569 (weeks )
Biowin4 (Primary Survey Model) : 3.9304 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6448
Biowin6 (MITI Non-Linear Model): 0.8408
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0918
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): 1.27 Pa (0.00949 mm Hg)
Log Koa (Koawin est ): 6.513
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-006
Octanol/air (Koa) model: 8E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.56E-005
Mackay model : 0.00019
Octanol/air (Koa) model: 6.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9334 E-12 cm3/molecule-sec
Half-Life = 0.896 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.756 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000138 (Junge-Pankow, Mackay avg)
6.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.377 L/kg (MCI method)
Log Koc: 0.868 (MCI method)
Koc : 2.688 L/kg (Kow method)
Log Koc: 0.429 (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) = -2.3230 days (HL = 0.004753 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8957)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8957)
log Kow used: -0.85 (expkow database)
Volatilization from Water:
Henry LC: 1.06E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.096E+005 hours (2.123E+004 days)
Half-Life from Model Lake : 5.559E+006 hours (2.316E+005 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 0.0228 21.5 1000
Water 32.2 360 1000
Soil 67.7 720 1000
Sediment 0.0689 3.24e+003 0
Persistence Time: 624 hr