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CAS Num: 000544-35-4

SMILES : O=C(OCC)CCCCCCCC=CCC=CCCCCC

CHEM : 9,12-Octadecadienoic acid (Z,Z)-, ethyl ester

MOL FOR: C20 H36 O2

MOL WT : 308.51

------------------------------ 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) = 8.29

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

Boiling Pt (deg C): 367.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.99E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00665 (Modified Grain method)

MP (exp database): < 25 deg C

BP (exp database): 193 @ 6 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 0.0009081

log Kow used: 8.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0017062 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.68E-002 atm-m3/mole (1.70E+003 Pa-m3/mole)

Group Method: 2.74E-003 atm-m3/mole (2.78E+002 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: 2.231E-002 atm-m3/mole (2.260E+003 Pa-m3/mole)

VP: 4.99E-005 mm Hg (source: MPBPVP)

WS: 0.000908 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.29 (KowWin est)

Log Kaw used: -0.163 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.453

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8833

Biowin2 (Non-Linear Model) : 0.9896

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9560 (weeks )

Biowin4 (Primary Survey Model) : 3.9007 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8060

Biowin6 (MITI Non-Linear Model): 0.8584

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5748

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): 0.00665 Pa (4.99E-005 mm Hg)

Log Koa (Koawin est ): 8.453

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

Mackay model : 0.000451

Octanol/air (Koa) model: 6.97E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.016

Mackay model : 0.0348

Octanol/air (Koa) model: 0.00554

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 129.2569 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 144.4569 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.993 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0254 (Junge-Pankow, Mackay avg)

0.00554 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.651E+004 L/kg (MCI method)

Log Koc: 4.937 (MCI method)

Koc : 2.786E+005 L/kg (Kow method)

Log Koc: 5.445 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.895 (BCF = 784.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6939 days (HL = 4.942 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.690 (BCF = 48.97)

Log BAF Arnot-Gobas method (upper trophic) = 3.264 (BAF = 1838)

log Kow used: 8.29 (estimated)

Volatilization from Water:

Henry LC: 0.00274 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.168 hours

Half-Life from Model Lake : 170.9 hours (7.122 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0743 0.69 1000

Water 22.1 360 1000

Soil 72.7 720 1000

Sediment 5.2 3.24e+003 0

Persistence Time: 474 hr

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