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CAS Number: 2492-43-5
SMILES : O=CC=CC(=O)CC
CHEM : (E)-4-oxohex-2-enal
MOL FOR: C6 H8 O2
MOL WT : 112.13
------------------------------ 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) = 0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.40 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.902 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 120 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.028e+004
log Kow used: 0.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84737 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-008 atm-m3/mole (2.04E-003 Pa-m3/mole)
Group Method: 2.34E-009 atm-m3/mole (2.37E-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: 6.562E-006 atm-m3/mole (6.649E-001 Pa-m3/mole)
VP: 0.902 mm Hg (source: MPBPVP)
WS: 2.03E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.85 (KowWin est)
Log Kaw used: -6.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.935
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9856
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9512 (weeks )
Biowin4 (Primary Survey Model) : 3.8604 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9699
Biowin6 (MITI Non-Linear Model): 0.9668
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3661
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): 109 Pa (0.82 mm Hg)
Log Koa (Koawin est ): 6.935
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-008
Octanol/air (Koa) model: 2.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.91E-007
Mackay model : 2.2E-006
Octanol/air (Koa) model: 0.000169
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.3673 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 37.6929 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.629 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.405 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.014000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 81.857 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 40.929 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.59E-006 (Junge-Pankow, Mackay avg)
0.000169 (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 : 22.99 L/kg (Kow method)
Log Koc: 1.362 (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) = -1.0312 days (HL = 0.09306 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.169 (BCF = 1.476)
Log BAF Arnot-Gobas method (upper trophic) = 0.169 (BAF = 1.476)
log Kow used: 0.85 (estimated)
Volatilization from Water:
Henry LC: 2.34E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.649E+005 hours (1.104E+004 days)
Half-Life from Model Lake : 2.89E+006 hours (1.204E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.0514 7.23 1000
Water 38.2 360 1000
Soil 61.7 720 1000
Sediment 0.0715 3.24e+003 0
Persistence Time: 566 hr