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CAS Number: 4500-01-0

SMILES : O=C(OCCO)CCCCCCCC=CCCCCCCCC

CHEM : 9-Octadecenoic acid (Z)-, 2-hydroxyethyl ester

MOL FOR: C20 H38 O3

MOL WT : 326.52

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 7.04

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

Boiling Pt (deg C): 407.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 132.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.3E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.24E-006 (Modified Grain method)

Subcooled liquid VP: 1.11E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.47E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.02685

log Kow used: 7.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.019831 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.97E-007 atm-m3/mole (7.06E-002 Pa-m3/mole)

Group Method: 1.20E-007 atm-m3/mole (1.21E-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: 1.488E-007 atm-m3/mole (1.508E-002 Pa-m3/mole)

VP: 9.3E-009 mm Hg (source: MPBPVP)

WS: 0.0268 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.04 (KowWin est)

Log Kaw used: -4.545 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.585

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0334

Biowin2 (Non-Linear Model) : 0.9956

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0761 (weeks )

Biowin4 (Primary Survey Model) : 4.0041 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0491

Biowin6 (MITI Non-Linear Model): 0.9706

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0122

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): 1.48E-005 Pa (1.11E-007 mm Hg)

Log Koa (Koawin est ): 11.585

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

Mackay model : 0.203

Octanol/air (Koa) model: 0.0944

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.88

Mackay model : 0.942

Octanol/air (Koa) model: 0.883

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 80.4993 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 88.0993 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.594 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.457 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):

0.911 (Junge-Pankow, Mackay avg)

0.883 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7583 L/kg (MCI method)

Log Koc: 3.880 (MCI method)

Koc : 2.198E+004 L/kg (Kow method)

Log Koc: 4.342 (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 v3.01):

Log BCF from regression-based method = 3.507 (BCF = 3213 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1683 days (HL = 0.6788 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.937 (BCF = 86.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.021 (BAF = 105)

log Kow used: 7.04 (estimated)

Volatilization from Water:

Henry LC: 1.2E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8818 hours (367.4 days)

Half-Life from Model Lake : 9.635E+004 hours (4015 days)

Removal In Wastewater Treatment:

Total removal: 93.86 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.08 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.116 1.27 1000

Water 23 360 1000

Soil 73.4 720 1000

Sediment 3.42 3.24e+003 0

Persistence Time: 492 hr

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