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CAS Number: 80466-34-8


CHEM : hexa-2,4-dienal


MOL WT : 96.13

------------------------------ 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) = 1.37

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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

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