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CAS Num: 000110-44-1


CHEM : 2,4-Hexadienoic acid, (E,E)-


MOL WT : 112.13

------------------------------ 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) = 1.62

Log Kow (Exper. database match) = 1.33

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 219.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00987 (Modified Grain method)

VP (Pa, 25 deg C) : 1.32 (Modified Grain method)

MP (exp database): 134.5 deg C

Subcooled liquid VP: 0.124 mm Hg (25 deg C, Mod-Grain method)

: 16.6 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.944e+004

log Kow used: 1.33 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1910 mg/L (30 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9636 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.72E-007 atm-m3/mole (5.79E-002 Pa-m3/mole)

Group Method: 4.99E-008 atm-m3/mole (5.06E-003 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: 7.491E-008 atm-m3/mole (7.590E-003 Pa-m3/mole)

VP: 0.00987 mm Hg (source: MPBPVP)

WS: 1.94E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.33 (exp database)

Log Kaw used: -4.631 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.961

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8753

Biowin2 (Non-Linear Model) : 0.9802

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6143 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3406 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5849

Biowin6 (MITI Non-Linear Model): 0.6357

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3315

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): 16.5 Pa (0.124 mm Hg)

Log Koa (Koawin est ): 5.961

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.81E-007

Octanol/air (Koa) model: 2.24E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.55E-006

Mackay model : 1.45E-005

Octanol/air (Koa) model: 1.8E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.3560 E-12 cm3/molecule-sec

Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.549 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec

Half-Life = 0.218 Days (at 7E11 mol/cm3)

Half-Life = 5.224 Hrs

Fraction sorbed to airborne particulates (phi):

1.05E-005 (Junge-Pankow, Mackay avg)

1.8E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.715 L/kg (MCI method)

Log Koc: 0.940 (MCI method)

Koc : 7.787 L/kg (Kow method)

Log Koc: 0.891 (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) = -0.3609 days (HL = 0.4356 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.482 (BCF = 3.031)

Log BAF Arnot-Gobas method (upper trophic) = 0.482 (BAF = 3.031)

log Kow used: 1.33 (expkow database)

Volatilization from Water:

Henry LC: 4.99E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.243E+004 hours (517.7 days)

Half-Life from Model Lake : 1.356E+005 hours (5652 days)

Removal In Wastewater Treatment:

Total removal: 1.93 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 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 0.381 2.58 1000

Water 36 208 1000

Soil 63.6 416 1000

Sediment 0.0741 1.87e+003 0

Persistence Time: 272 hr

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