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CAS Number: 10297-72-0

SMILES : CCCOC(=O)C=CC=CC

CHEM : propyl (2E,4E)-hexa-2,4-dienoate

MOL FOR: C9 H14 O2

MOL WT : 154.21

------------------------------ 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) = 2.89

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

Boiling Pt (deg C): 203.18 (Adapted Stein & Brown method)

Melting Pt (deg C): -22.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.308 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 41 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 247.5

log Kow used: 2.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 688.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 3.22E-004 atm-m3/mole (3.27E+001 Pa-m3/mole)

Group Method: 3.79E-005 atm-m3/mole (3.84E+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: 2.525E-004 atm-m3/mole (2.559E+001 Pa-m3/mole)

VP: 0.308 mm Hg (source: MPBPVP)

WS: 248 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.89 (KowWin est)

Log Kaw used: -1.881 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.771

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9567

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1233 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7215

Biowin6 (MITI Non-Linear Model): 0.8223

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2890

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): 37.6 Pa (0.282 mm Hg)

Log Koa (Koawin est ): 4.771

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

Mackay model : 7.98E-008

Octanol/air (Koa) model: 1.45E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.88E-006

Mackay model : 6.38E-006

Octanol/air (Koa) model: 1.16E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.9902 E-12 cm3/molecule-sec

Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.422 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):

4.63E-006 (Junge-Pankow, Mackay avg)

1.16E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 117.5 L/kg (MCI method)

Log Koc: 2.070 (MCI method)

Koc : 287.1 L/kg (Kow method)

Log Koc: 2.458 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.497E-003 L/mol-sec

Kb Half-Life at pH 8: 2.929 years

Kb Half-Life at pH 7: 29.295 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.574 (BCF = 37.46 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8368 days (HL = 0.1456 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.532 (BCF = 34)

Log BAF Arnot-Gobas method (upper trophic) = 1.532 (BAF = 34)

log Kow used: 2.89 (estimated)

Volatilization from Water:

Henry LC: 3.79E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 20.45 hours

Half-Life from Model Lake : 327.2 hours (13.63 days)

Removal In Wastewater Treatment:

Total removal: 6.75 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.68 percent

Total to Air: 1.95 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.497 2.51 1000

Water 28.7 208 1000

Soil 70.7 416 1000

Sediment 0.159 1.87e+003 0

Persistence Time: 261 hr

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