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CAS Num: 000107-02-8
SMILES : O=CC=C
CHEM : 2-Propenal
MOL FOR: C3 H4 O1
MOL WT : 56.06
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.19
Log Kow (Exper. database match) = -0.01
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 57.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -94.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 264 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.52E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -87.7 deg C
BP (exp database): 52.6 deg C
VP (exp database): 2.74E+02 mm Hg (3.65E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.397e+005
log Kow used: -0.01 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.12e+005 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8227e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-005 atm-m3/mole (3.62E+000 Pa-m3/mole)
Group Method: 1.94E-005 atm-m3/mole (1.97E+000 Pa-m3/mole)
Exper Database: 1.22E-04 atm-m3/mole (1.24E+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: 1.394E-004 atm-m3/mole (1.412E+001 Pa-m3/mole)
VP: 264 mm Hg (source: MPBPVP)
WS: 1.4E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.01 (exp database)
Log Kaw used: -2.302 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.292
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0055
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0976 (weeks )
Biowin4 (Primary Survey Model) : 3.9635 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9753
Biowin6 (MITI Non-Linear Model): 0.9767
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7381
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): 3.65E+004 Pa (274 mm Hg)
Log Koa (Koawin est ): 2.292
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.21E-011
Octanol/air (Koa) model: 4.81E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.97E-009
Mackay model : 6.57E-009
Octanol/air (Koa) model: 3.85E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.8200 E-12 cm3/molecule-sec
Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.971 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec
Half-Life = 40.929 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
4.77E-009 (Junge-Pankow, Mackay avg)
3.85E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 4.901 L/kg (Kow method)
Log Koc: 0.690 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1409 days (HL = 0.0723 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.013 (BCF = 0.9705)
Log BAF Arnot-Gobas method (upper trophic) = -0.013 (BAF = 0.9705)
log Kow used: -0.01 (expkow database)
Volatilization from Water:
Henry LC: 0.000122 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.357 hours
Half-Life from Model Lake : 110.3 hours (4.596 days)
Removal In Wastewater Treatment:
Total removal: 7.57 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.67 percent
Total to Air: 5.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.2 12.7 1000
Water 50.6 360 1000
Soil 45.1 720 1000
Sediment 0.0947 3.24e+003 0
Persistence Time: 217 hr