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CAS Number: 189440-77-5

SMILES : COC(=O)CCC=CCC=C

CHEM : methyl (4E)-octa-4,7-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) = 2.97

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

Boiling Pt (deg C): 195.55 (Adapted Stein & Brown method)

Melting Pt (deg C): -22.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.45 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 60 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 212.1

log Kow used: 2.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 322.16 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.29E-004 atm-m3/mole (6.37E+001 Pa-m3/mole)

Group Method: 7.73E-005 atm-m3/mole (7.84E+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: 4.305E-004 atm-m3/mole (4.362E+001 Pa-m3/mole)

VP: 0.45 mm Hg (source: MPBPVP)

WS: 212 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.97 (KowWin est)

Log Kaw used: -1.590 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.560

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8483

Biowin2 (Non-Linear Model) : 0.9926

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9986 (weeks )

Biowin4 (Primary Survey Model) : 3.8542 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7767

Biowin6 (MITI Non-Linear Model): 0.8777

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6387

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): 54.8 Pa (0.411 mm Hg)

Log Koa (Koawin est ): 4.560

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

Mackay model : 5.47E-008

Octanol/air (Koa) model: 8.91E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.98E-006

Mackay model : 4.38E-006

Octanol/air (Koa) model: 7.13E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 85.3566 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 92.9566 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.381 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.18E-006 (Junge-Pankow, Mackay avg)

7.13E-007 (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 : 317.9 L/kg (Kow method)

Log Koc: 2.502 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.145E-002 L/mol-sec

Kb Half-Life at pH 8: 155.913 days

Kb Half-Life at pH 7: 4.269 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.625 (BCF = 42.22 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9689 days (HL = 0.1074 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.479 (BCF = 30.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.479 (BAF = 30.15)

log Kow used: 2.97 (estimated)

Volatilization from Water:

Henry LC: 7.73E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 10.67 hours

Half-Life from Model Lake : 220.6 hours (9.19 days)

Removal In Wastewater Treatment:

Total removal: 9.06 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.20 percent

Total to Air: 3.74 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.183 1.18 1000

Water 25.9 360 1000

Soil 73.7 720 1000

Sediment 0.169 3.24e+003 0

Persistence Time: 390 hr

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