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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

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