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CAS Number: 689-89-4


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

MOL FOR: C7 H10 O2

MOL WT : 126.16

------------------------------ 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) = 1.91

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

Boiling Pt (deg C): 161.84 (Adapted Stein & Brown method)

Melting Pt (deg C): -45.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.965 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 129 (Mean VP of Antoine & Grain methods)

MP (exp database): 15 deg C

BP (exp database): 180 deg C

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

Water Solubility at 25 deg C (mg/L): 2236

log Kow used: 1.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6682.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.83E-004 atm-m3/mole (1.85E+001 Pa-m3/mole)

Group Method: 1.99E-005 atm-m3/mole (2.01E+000 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: 7.164E-005 atm-m3/mole (7.259E+000 Pa-m3/mole)

VP: 0.965 mm Hg (source: MPBPVP)

WS: 2.24E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.91 (KowWin est)

Log Kaw used: -2.126 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.036

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9701

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3589 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1638 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7061

Biowin6 (MITI Non-Linear Model): 0.8150

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2370

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): 117 Pa (0.877 mm Hg)

Log Koa (Koawin est ): 4.036

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

Mackay model : 2.57E-008

Octanol/air (Koa) model: 2.67E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.27E-007

Mackay model : 2.05E-006

Octanol/air (Koa) model: 2.13E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.0536 E-12 cm3/molecule-sec

Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.564 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):

1.49E-006 (Junge-Pankow, Mackay avg)

2.13E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 35.37 L/kg (MCI method)

Log Koc: 1.549 (MCI method)

Koc : 82.41 L/kg (Kow method)

Log Koc: 1.916 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec

Kb Half-Life at pH 8: 2.348 years

Kb Half-Life at pH 7: 23.480 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.926 (BCF = 8.425 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1151 days (HL = 0.07671 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.802 (BCF = 6.332)

Log BAF Arnot-Gobas method (upper trophic) = 0.802 (BAF = 6.332)

log Kow used: 1.91 (estimated)

Volatilization from Water:

Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 34.19 hours (1.425 days)

Half-Life from Model Lake : 467.2 hours (19.47 days)

Removal In Wastewater Treatment:

Total removal: 3.24 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.06 percent

Total to Air: 1.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.527 2.59 1000

Water 32.7 208 1000

Soil 66.7 416 1000

Sediment 0.0983 1.87e+003 0

Persistence Time: 251 hr

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