This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 79-06-1
SMILES : O=C(N)C=C
CHEM : 2-Propenamide
MOL FOR: C3 H5 N1 O1
MOL WT : 71.08
------------------------------ 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) = -0.81
Log Kow (Exper. database match) = -0.67
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 196.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.128 (Modified Grain method)
VP (Pa, 25 deg C) : 17.1 (Modified Grain method)
MP (exp database): 84.5 deg C
BP (exp database): 192.6 deg C
VP (exp database): 7.00E-03 mm Hg (9.33E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0271 mm Hg (25 deg C, exp database VP )
: 3.62 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.04e+005
log Kow used: -0.67 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.9e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5602e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.90E-009 atm-m3/mole (5.98E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.70E-09 atm-m3/mole (1.72E-004 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: 2.375E-008 atm-m3/mole (2.407E-003 Pa-m3/mole)
VP: 0.128 mm Hg (source: MPBPVP)
WS: 5.04E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.67 (exp database)
Log Kaw used: -7.158 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.488
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9239
Biowin2 (Non-Linear Model) : 0.9909
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9879 (weeks )
Biowin4 (Primary Survey Model) : 3.9506 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6459
Biowin6 (MITI Non-Linear Model): 0.8092
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0476
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): 3.61 Pa (0.0271 mm Hg)
Log Koa (Koawin est ): 6.488
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-007
Octanol/air (Koa) model: 7.55E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-005
Mackay model : 6.64E-005
Octanol/air (Koa) model: 6.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2050 E-12 cm3/molecule-sec
Half-Life = 0.955 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.455 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
4.82E-005 (Junge-Pankow, Mackay avg)
6.04E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.694 L/kg (MCI method)
Log Koc: 0.755 (MCI method)
Koc : 3.554 L/kg (Kow method)
Log Koc: 0.551 (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) = -2.2239 days (HL = 0.005971 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8974)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8974)
log Kow used: -0.67 (expkow database)
Volatilization from Water:
Henry LC: 1.7E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.904E+005 hours (1.21E+004 days)
Half-Life from Model Lake : 3.168E+006 hours (1.32E+005 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 0.0368 20 1000
Water 33.4 360 1000
Soil 66.5 720 1000
Sediment 0.0692 3.24e+003 0
Persistence Time: 612 hr