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CAS Number: 79-39-0

SMILES : O=C(N)C(=C)C

CHEM : 2-Propenamide, 2-methyl-

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) = -0.26

Log Kow (Exper. database match) = -1.11

Exper. Ref: RORIJE,E ET AL. (1997)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 210.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.029 (Modified Grain method)

VP (Pa, 25 deg C) : 3.87 (Modified Grain method)

MP (exp database): 109-111 deg C

VP (exp database): 8.49E-02 mm Hg (1.13E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.575 mm Hg (25 deg C, exp database VP )

: 76.7 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.11 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.4628e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylamides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.24E-009 atm-m3/mole (9.37E-004 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: 3.248E-009 atm-m3/mole (3.291E-004 Pa-m3/mole)

VP: 0.029 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -1.11 (exp database)

Log Kaw used: -6.423 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.313

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) : 0.5984

Biowin6 (MITI Non-Linear Model): 0.7371

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0416

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): 76.7 Pa (0.575 mm Hg)

Log Koa (Koawin est ): 5.313

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.91E-008

Octanol/air (Koa) model: 5.05E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.41E-006

Mackay model : 3.13E-006

Octanol/air (Koa) model: 4.04E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.1260 E-12 cm3/molecule-sec

Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.377 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

2.27E-006 (Junge-Pankow, Mackay avg)

4.04E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.907 L/kg (MCI method)

Log Koc: 0.950 (MCI method)

Koc : 2.029 L/kg (Kow method)

Log Koc: 0.307 (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) = -2.2489 days (HL = 0.005638 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8945)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8945)

log Kow used: -1.11 (expkow database)

Volatilization from Water:

Henry LC: 9.24E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.846E+004 hours (2436 days)

Half-Life from Model Lake : 6.378E+005 hours (2.657E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.165 8.35 1000

Water 32.7 360 1000

Soil 67.1 720 1000

Sediment 0.0721 3.24e+003 0

Persistence Time: 570 hr

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