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CAS Number: 78-85-3
SMILES : O=CC(=C)C
CHEM : 2-Propenal, 2-methyl-
MOL FOR: C4 H6 O1
MOL WT : 70.09
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 76.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -90.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 140 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.87E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -81 deg C
BP (exp database): 68.4 deg C
VP (exp database): 1.55E+02 mm Hg (2.07E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.183e+004
log Kow used: 0.74 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+004 mg/L (20 deg C)
Exper. Ref: COLLIN,G & HOKE,H (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0875e+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 : 5.61E-005 atm-m3/mole (5.68E+000 Pa-m3/mole)
Group Method: 1.23E-004 atm-m3/mole (1.24E+001 Pa-m3/mole)
Exper Database: 2.32E-04 atm-m3/mole (2.35E+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: 4.056E-004 atm-m3/mole (4.110E+001 Pa-m3/mole)
VP: 140 mm Hg (source: MPBPVP)
WS: 3.18E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.74 (KowWin est)
Log Kaw used: -2.023 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.763
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9988
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0666 (weeks )
Biowin4 (Primary Survey Model) : 3.9433 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9278
Biowin6 (MITI Non-Linear Model): 0.9652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7320
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): 2.07E+004 Pa (155 mm Hg)
Log Koa (Koawin est ): 2.763
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E-010
Octanol/air (Koa) model: 1.42E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.24E-009
Mackay model : 1.16E-008
Octanol/air (Koa) model: 1.14E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.4900 E-12 cm3/molecule-sec
Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.721 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec
Half-Life = 6.297 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
8.43E-009 (Junge-Pankow, Mackay avg)
1.14E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.508 L/kg (MCI method)
Log Koc: 0.179 (MCI method)
Koc : 12.74 L/kg (Kow method)
Log Koc: 1.105 (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) = -0.8013 days (HL = 0.158 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.144 (BCF = 1.392)
Log BAF Arnot-Gobas method (upper trophic) = 0.144 (BAF = 1.392)
log Kow used: 0.74 (estimated)
Volatilization from Water:
Henry LC: 0.000232 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.967 hours
Half-Life from Model Lake : 102.6 hours (4.274 days)
Removal In Wastewater Treatment:
Total removal: 11.66 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.62 percent
Total to Air: 9.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.7 7.43 1000
Water 54.5 360 1000
Soil 41.7 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 172 hr