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CAS Number: 2314-78-5
SMILES : O=C(CC1)N(C1(=O))CC
CHEM : 2,5-PYRROLIDINEDIONE, 1-ETHYL-
MOL FOR: C6 H9 N1 O2
MOL WT : 127.14
------------------------------ 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) = -0.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0533 (Modified Grain method)
VP (Pa, 25 deg C) : 7.11 (Modified Grain method)
MP (exp database): 26 deg C
BP (exp database): 236 deg C
Subcooled liquid VP: 0.0544 mm Hg (25 deg C, Mod-Grain method)
: 7.25 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.264e+005
log Kow used: -0.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0542e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.38E-008 atm-m3/mole (7.48E-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: 7.054E-008 atm-m3/mole (7.148E-003 Pa-m3/mole)
VP: 0.0533 mm Hg (source: MPBPVP)
WS: 1.26E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.15 (KowWin est)
Log Kaw used: -5.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.370
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6870
Biowin2 (Non-Linear Model) : 0.7691
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9182 (weeks )
Biowin4 (Primary Survey Model) : 3.6643 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4232
Biowin6 (MITI Non-Linear Model): 0.4445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5425
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.25 Pa (0.0544 mm Hg)
Log Koa (Koawin est ): 5.370
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E-007
Octanol/air (Koa) model: 5.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.49E-005
Mackay model : 3.31E-005
Octanol/air (Koa) model: 4.6E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4936 E-12 cm3/molecule-sec
Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.706 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.4E-005 (Junge-Pankow, Mackay avg)
4.6E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.539 L/kg (MCI method)
Log Koc: 0.549 (MCI method)
Koc : 6.498 L/kg (Kow method)
Log Koc: 0.813 (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) = -1.4470 days (HL = 0.03573 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.028 (BCF = 0.9376)
Log BAF Arnot-Gobas method (upper trophic) = -0.028 (BAF = 0.9376)
log Kow used: -0.15 (estimated)
Volatilization from Water:
Henry LC: 7.38E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8947 hours (372.8 days)
Half-Life from Model Lake : 9.769E+004 hours (4071 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 0.759 11.4 1000
Water 40.1 360 1000
Soil 59.1 720 1000
Sediment 0.0793 3.24e+003 0
Persistence Time: 439 hr