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CAS Number: 2463-02-7

SMILES : O=C(OC)CCCCCCCCCC=CCC=CCCCCC

CHEM : METHYL 11,14-EICOSADIENOATE

MOL FOR: C21 H38 O2

MOL WT : 322.54

------------------------------ 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) = 8.78

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

Boiling Pt (deg C): 379.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.3E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000707 (Modified Grain method)

Subcooled liquid VP: 2.63E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0035 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0002857

log Kow used: 8.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.000518 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.22E-002 atm-m3/mole (2.25E+003 Pa-m3/mole)

Group Method: 4.06E-003 atm-m3/mole (4.11E+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: 7.873E-003 atm-m3/mole (7.977E+002 Pa-m3/mole)

VP: 5.3E-006 mm Hg (source: MPBPVP)

WS: 0.000286 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.78 (KowWin est)

Log Kaw used: -0.042 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.822

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8766

Biowin2 (Non-Linear Model) : 0.9873

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9250 (weeks )

Biowin4 (Primary Survey Model) : 3.8804 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8137

Biowin6 (MITI Non-Linear Model): 0.8613

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6008

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): 0.00351 Pa (2.63E-005 mm Hg)

Log Koa (Koawin est ): 8.822

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

Mackay model : 0.000856

Octanol/air (Koa) model: 0.000163

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.03

Mackay model : 0.0641

Octanol/air (Koa) model: 0.0129

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 130.6389 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 145.8389 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.880 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):

0.047 (Junge-Pankow, Mackay avg)

0.0129 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.577E+005 L/kg (MCI method)

Log Koc: 5.198 (MCI method)

Koc : 5.2E+005 L/kg (Kow method)

Log Koc: 5.716 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec

Kb Half-Life at pH 8: 266.000 days

Kb Half-Life at pH 7: 7.283 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.654 (BCF = 450.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8330 days (HL = 6.808 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.354 (BCF = 22.62)

Log BAF Arnot-Gobas method (upper trophic) = 3.215 (BAF = 1639)

log Kow used: 8.78 (estimated)

Volatilization from Water:

Henry LC: 0.00406 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.092 hours

Half-Life from Model Lake : 173.4 hours (7.225 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.0714 0.688 1000

Water 23.3 360 1000

Soil 73.2 720 1000

Sediment 3.47 3.24e+003 0

Persistence Time: 472 hr

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