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CAS Number: 111-62-6

SMILES : O=C(OCC)CCCCCCCC=CCCCCCCCC

CHEM : 9-Octadecenoic acid (Z)-, ethyl ester

MOL FOR: C20 H38 O2

MOL WT : 310.52

------------------------------ 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) = 8.51

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

Boiling Pt (deg C): 364.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 89.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.07E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0081 (Modified Grain method)

MP (exp database): 5.8 deg C

BP (exp database): 216-218 @ 15 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 0.000579

log Kow used: 8.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0007763 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.91E-002 atm-m3/mole (1.93E+003 Pa-m3/mole)

Group Method: 1.04E-002 atm-m3/mole (1.06E+003 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: 4.283E-002 atm-m3/mole (4.340E+003 Pa-m3/mole)

VP: 6.07E-005 mm Hg (source: MPBPVP)

WS: 0.000579 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.51 (KowWin est)

Log Kaw used: -0.107 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.617

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8823

Biowin2 (Non-Linear Model) : 0.9893

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9515 (weeks )

Biowin4 (Primary Survey Model) : 3.8978 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8865

Biowin6 (MITI Non-Linear Model): 0.9273

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7739

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): 0.00809 Pa (6.07E-005 mm Hg)

Log Koa (Koawin est ): 8.617

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

Mackay model : 0.000371

Octanol/air (Koa) model: 0.000102

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0132

Mackay model : 0.0288

Octanol/air (Koa) model: 0.00806

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 76.1620 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 83.7620 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.532 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.021 (Junge-Pankow, Mackay avg)

0.00806 (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 : 3.687E+005 L/kg (Kow method)

Log Koc: 5.567 (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 = 2.789 (BCF = 615.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6054 days (HL = 4.031 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.401 (BCF = 25.17)

Log BAF Arnot-Gobas method (upper trophic) = 2.840 (BAF = 691.9)

log Kow used: 8.51 (estimated)

Volatilization from Water:

Henry LC: 0.0104 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.897 hours

Half-Life from Model Lake : 168.5 hours (7.019 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.23 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.141 1.3 1000

Water 23.2 360 1000

Soil 73.2 720 1000

Sediment 3.44 3.24e+003 0

Persistence Time: 463 hr

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