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CAS Num: 000142-83-6
SMILES : O=CC=CC=CC
CHEM : 2,4-Hexadienal
MOL FOR: C6 H8 O1
MOL WT : 96.13
------------------------------ 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) = 1.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 146.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 172 (Mean VP of Antoine & Grain methods)
BP (exp database): 174 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8135
log Kow used: 1.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36198 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 : 7.08E-005 atm-m3/mole (7.17E+000 Pa-m3/mole)
Group Method: 8.29E-006 atm-m3/mole (8.40E-001 Pa-m3/mole)
Exper Database: 9.78E-06 atm-m3/mole (9.91E-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: 2.006E-005 atm-m3/mole (2.032E+000 Pa-m3/mole)
VP: 1.29 mm Hg (source: MPBPVP)
WS: 8.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (KowWin est)
Log Kaw used: -3.398 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0948
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3074 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1748 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8627
Biowin6 (MITI Non-Linear Model): 0.9326
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2673
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): 156 Pa (1.17 mm Hg)
Log Koa (Koawin est ): 4.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-008
Octanol/air (Koa) model: 1.44E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-007
Mackay model : 1.54E-006
Octanol/air (Koa) model: 1.15E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.2940 E-12 cm3/molecule-sec
Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.966 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec
Half-Life = 1.360 Days (at 7E11 mol/cm3)
Half-Life = 32.650 Hrs
Fraction sorbed to airborne particulates (phi):
1.12E-006 (Junge-Pankow, Mackay avg)
1.15E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.956 L/kg (MCI method)
Log Koc: 0.775 (MCI method)
Koc : 28.42 L/kg (Kow method)
Log Koc: 1.454 (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 = 0.570 (BCF = 3.715 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4419 days (HL = 0.3615 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.505 (BCF = 3.195)
Log BAF Arnot-Gobas method (upper trophic) = 0.505 (BAF = 3.195)
log Kow used: 1.37 (estimated)
Volatilization from Water:
Henry LC: 9.78E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 59.7 hours (2.487 days)
Half-Life from Model Lake : 733.4 hours (30.56 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.765 3.51 1000
Water 40 208 1000
Soil 59.1 416 1000
Sediment 0.0783 1.87e+003 0
Persistence Time: 232 hr