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CAS Num: 000112-63-0

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

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

MOL FOR: C19 H34 O2

MOL WT : 294.48

------------------------------ 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) = 7.80

Log Kow (Exper. database match) = 6.82

Exper. Ref: KROP,HB ET AL. (1997)

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

Boiling Pt (deg C): 356.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 70.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.44E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0126 (Modified Grain method)

MP (exp database): -35 deg C

BP (exp database): 215 @ 20 mm Hg deg C

VP (exp database): 3.67E-06 mm Hg (4.89E-004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 0.01981

log Kow used: 6.82 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0056085 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.26E-002 atm-m3/mole (1.28E+003 Pa-m3/mole)

Group Method: 2.03E-003 atm-m3/mole (2.06E+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: 1.846E-003 atm-m3/mole (1.871E+002 Pa-m3/mole)

VP: 9.44E-005 mm Hg (source: MPBPVP)

WS: 0.0198 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.82 (exp database)

Log Kaw used: -0.288 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.108

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8900

Biowin2 (Non-Linear Model) : 0.9914

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9870 (weeks )

Biowin4 (Primary Survey Model) : 3.9209 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7984

Biowin6 (MITI Non-Linear Model): 0.8554

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5488

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): 0.000489 Pa (3.67E-006 mm Hg)

Log Koa (Koawin est ): 7.108

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

Mackay model : 0.00613

Octanol/air (Koa) model: 3.15E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.181

Mackay model : 0.329

Octanol/air (Koa) model: 0.000252

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 127.8128 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 143.0128 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.004 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.897 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):

0.255 (Junge-Pankow, Mackay avg)

0.000252 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.747E+004 L/kg (MCI method)

Log Koc: 4.676 (MCI method)

Koc : 4.284E+004 L/kg (Kow method)

Log Koc: 4.632 (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 = 2.793 (BCF = 620.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2533 days (HL = 1.792 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.493 (BCF = 310.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.781 (BAF = 603.9)

log Kow used: 6.82 (expkow database)

Volatilization from Water:

Henry LC: 0.00203 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.246 hours

Half-Life from Model Lake : 168.4 hours (7.016 days)

Removal In Wastewater Treatment:

Total removal: 93.78 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.77 percent

Total to Air: 0.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0914 0.693 1000

Water 14.5 360 1000

Soil 70.9 720 1000

Sediment 14.6 3.24e+003 0

Persistence Time: 485 hr

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