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CAS Number: 9003-39-8
SMILES : CC(N2CCCC2(=O))CC(N3C(=O)(CCC3))CC(N4C(=O)(CCC4))CCN1CCCC1(=O)
CHEM : 2-Pyrrolidinone, 1-ethenyl-, homopolymer
MOL FOR: C24 H38 N4 O4
MOL WT : 446.59
------------------------------ 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) = 0.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 675.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 294.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.31E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 9.75E-014 (Modified Grain method)
Subcooled liquid VP: 7.37E-013 mm Hg (25 deg C, Mod-Grain method)
: 9.82E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.97
log Kow used: 0.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57676 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.86E-023 atm-m3/mole (2.90E-018 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: 9.996E-018 atm-m3/mole (1.013E-012 Pa-m3/mole)
VP: 7.31E-016 mm Hg (source: MPBPVP)
WS: 43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.29 (KowWin est)
Log Kaw used: -20.932 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.222
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3755
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9954 (months )
Biowin4 (Primary Survey Model) : 4.0251 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1728
Biowin6 (MITI Non-Linear Model): 0.0726
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.3487
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): 9.83E-011 Pa (7.37E-013 mm Hg)
Log Koa (Koawin est ): 21.222
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.05E+004
Octanol/air (Koa) model: 4.09E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.7008 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.997 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.746E+004 L/kg (MCI method)
Log Koc: 4.889 (MCI method)
Koc : 8.01 L/kg (Kow method)
Log Koc: 0.904 (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) = -4.0494 days (HL = 8.924e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9307)
Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9307)
log Kow used: 0.29 (estimated)
Volatilization from Water:
Henry LC: 2.86E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.326E+019 hours (1.803E+018 days)
Half-Life from Model Lake : 4.719E+020 hours (1.966E+019 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 2.65e-010 1.99 1000
Water 4.99 1.44e+003 1000
Soil 67.4 2.88e+003 1000
Sediment 27.6 1.3e+004 0
Persistence Time: 3.9e+003 hr