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CAS Number: 3457-57-6
SMILES : CCC(C)CN(=O)(=O)
CHEM :
MOL FOR: C5 H11 N1 O2
MOL WT : 117.15
------------------------------ 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) = 1.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 147.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 613 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1093
log Kow used: 1.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2596.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-004 atm-m3/mole (1.33E+001 Pa-m3/mole)
Group Method: 1.86E-004 atm-m3/mole (1.88E+001 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: 6.487E-004 atm-m3/mole (6.573E+001 Pa-m3/mole)
VP: 4.6 mm Hg (source: MPBPVP)
WS: 1.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (KowWin est)
Log Kaw used: -2.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.121
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6918
Biowin2 (Non-Linear Model) : 0.7933
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9403 (weeks )
Biowin4 (Primary Survey Model) : 3.6787 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4126
Biowin6 (MITI Non-Linear Model): 0.4855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5631
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): 561 Pa (4.21 mm Hg)
Log Koa (Koawin est ): 4.121
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.34E-009
Octanol/air (Koa) model: 3.24E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.93E-007
Mackay model : 4.28E-007
Octanol/air (Koa) model: 2.59E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9474 E-12 cm3/molecule-sec
Half-Life = 5.492 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 65.908 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.1E-007 (Junge-Pankow, Mackay avg)
2.59E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 104.9 L/kg (MCI method)
Log Koc: 2.021 (MCI method)
Koc : 147.1 L/kg (Kow method)
Log Koc: 2.167 (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 = 0.890 (BCF = 7.767 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9203 days (HL = 0.1201 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.815 (BCF = 6.525)
Log BAF Arnot-Gobas method (upper trophic) = 0.815 (BAF = 6.525)
log Kow used: 1.85 (estimated)
Volatilization from Water:
Henry LC: 0.000186 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.511 hours
Half-Life from Model Lake : 140 hours (5.832 days)
Removal In Wastewater Treatment:
Total removal: 10.27 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 8.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.65 132 1000
Water 24.4 360 1000
Soil 66.9 720 1000
Sediment 0.147 3.24e+003 0
Persistence Time: 374 hr