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CAS Num: 028060-90-4


CHEM : 9-Octadecenoic acid (Z)-, ester with 1,2,3-propanetriol diacetate

MOL FOR: C25 H44 O6

MOL WT : 440.63

------------------------------ 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) = 8.01

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

Boiling Pt (deg C): 450.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.18E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.57E-005 (Modified Grain method)

Subcooled liquid VP: 4.7E-007 mm Hg (25 deg C, Mod-Grain method)

: 6.27E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0002486

log Kow used: 8.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00064075 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.43E-007 atm-m3/mole (1.45E-002 Pa-m3/mole)

Group Method: 3.38E-009 atm-m3/mole (3.42E-004 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: 2.752E-004 atm-m3/mole (2.788E+001 Pa-m3/mole)

VP: 1.18E-007 mm Hg (source: MPBPVP)

WS: 0.000249 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.01 (KowWin est)

Log Kaw used: -5.233 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.243

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1687

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9444 (weeks )

Biowin4 (Primary Survey Model) : 4.1680 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1861

Biowin6 (MITI Non-Linear Model): 0.9826

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8981

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): 6.27E-005 Pa (4.7E-007 mm Hg)

Log Koa (Koawin est ): 13.243

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

Mackay model : 0.0479

Octanol/air (Koa) model: 4.3

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.634

Mackay model : 0.793

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 82.9569 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 90.5569 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.417 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):

0.713 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.312E+005 L/kg (MCI method)

Log Koc: 5.800 (MCI method)

Koc : 1.677E+005 L/kg (Kow method)

Log Koc: 5.224 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.161E-001 L/mol-sec

Kb Half-Life at pH 8: 19.280 days

Kb Half-Life at pH 7: 192.801 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.035 (BCF = 1083 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3252 days (HL = 0.04729 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.251 (BCF = 1.781)

Log BAF Arnot-Gobas method (upper trophic) = 0.252 (BAF = 1.785)

log Kow used: 8.01 (estimated)

Volatilization from Water:

Henry LC: 3.38E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.636E+005 hours (1.515E+004 days)

Half-Life from Model Lake : 3.967E+006 hours (1.653E+005 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 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 0.0495 1.26 1000

Water 12.1 360 1000

Soil 55.9 720 1000

Sediment 32 3.24e+003 0

Persistence Time: 803 hr

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