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CAS Number: 140-04-5

SMILES : O=C(OC(CCCCCC)CC=CCCCCCCCC(=O)OCCCC)C

CHEM : 9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, R-(Z) -

MOL FOR: C24 H44 O4

MOL WT : 396.62

------------------------------ 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) = 8.96

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

Boiling Pt (deg C): 412.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 39.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.98E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000397 (Modified Grain method)

Subcooled liquid VP: 4.01E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000535 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.219e-005

log Kow used: 8.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00015319 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.99E-005 atm-m3/mole (8.10E+000 Pa-m3/mole)

Group Method: 1.28E-005 atm-m3/mole (1.30E+000 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: 2.154E-002 atm-m3/mole (2.183E+003 Pa-m3/mole)

VP: 2.98E-006 mm Hg (source: MPBPVP)

WS: 7.22E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.96 (KowWin est)

Log Kaw used: -2.486 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.446

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1239

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1998 (weeks )

Biowin4 (Primary Survey Model) : 4.2716 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9733

Biowin6 (MITI Non-Linear Model): 0.9456

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4086

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): 0.000535 Pa (4.01E-006 mm Hg)

Log Koa (Koawin est ): 11.446

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

Mackay model : 0.00561

Octanol/air (Koa) model: 0.0685

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.169

Mackay model : 0.31

Octanol/air (Koa) model: 0.846

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 82.3928 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 89.9928 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.426 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):

0.239 (Junge-Pankow, Mackay avg)

0.846 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.24E+005 L/kg (MCI method)

Log Koc: 5.093 (MCI method)

Koc : 5.623E+005 L/kg (Kow method)

Log Koc: 5.750 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.316E-002 L/mol-sec

Kb Half-Life at pH 8: 150.908 days

Kb Half-Life at pH 7: 4.132 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.569 (BCF = 370.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1256 days (HL = 0.7489 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.531)

Log BAF Arnot-Gobas method (upper trophic) = 0.647 (BAF = 4.436)

log Kow used: 8.96 (estimated)

Volatilization from Water:

Henry LC: 1.28E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 93.13 hours (3.88 days)

Half-Life from Model Lake : 1183 hours (49.29 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.125 1.26 1000

Water 24 360 1000

Soil 74 720 1000

Sediment 1.88 3.24e+003 0

Persistence Time: 472 hr

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