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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