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CAS Number: 73545-16-1


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

MOL FOR: C10 H16 O2

MOL WT : 168.24

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 3.31

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

Boiling Pt (deg C): 210.96 (Adapted Stein & Brown method)

Melting Pt (deg C): -22.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.208 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 27.7 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 93.91

log Kow used: 3.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 365.7 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 8.03E-004 atm-m3/mole (8.14E+001 Pa-m3/mole)

Group Method: 2.13E-004 atm-m3/mole (2.16E+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: 4.903E-004 atm-m3/mole (4.968E+001 Pa-m3/mole)

VP: 0.208 mm Hg (source: MPBPVP)

WS: 93.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.31 (KowWin est)

Log Kaw used: -1.484 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.794

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9501

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1030 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5801

Biowin6 (MITI Non-Linear Model): 0.6496

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0175

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): 25.6 Pa (0.192 mm Hg)

Log Koa (Koawin est ): 4.794

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

Mackay model : 1.17E-007

Octanol/air (Koa) model: 1.53E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.23E-006

Mackay model : 9.37E-006

Octanol/air (Koa) model: 1.22E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 144.5664 E-12 cm3/molecule-sec

Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.888 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec

Half-Life = 0.036 Days (at 7E11 mol/cm3)

Half-Life = 51.570 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.8E-006 (Junge-Pankow, Mackay avg)

1.22E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 183.7 L/kg (MCI method)

Log Koc: 2.264 (MCI method)

Koc : 490.2 L/kg (Kow method)

Log Koc: 2.690 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.254E-001 L/mol-sec

Kb Half-Life at pH 8: 63.971 days

Kb Half-Life at pH 7: 1.751 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.849 (BCF = 70.66 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7148 days (HL = 0.1929 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.767 (BCF = 58.51)

Log BAF Arnot-Gobas method (upper trophic) = 1.767 (BAF = 58.51)

log Kow used: 3.31 (estimated)

Volatilization from Water:

Henry LC: 0.000213 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.889 hours

Half-Life from Model Lake : 162.1 hours (6.754 days)

Removal In Wastewater Treatment:

Total removal: 17.47 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 8.80 percent

Total to Air: 8.53 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.154 0.579 1000

Water 26.3 208 1000

Soil 73.4 416 1000

Sediment 0.193 1.87e+003 0

Persistence Time: 237 hr

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