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CAS Num: 051532-26-4


CHEM : Octanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-

MOL FOR: C18 H32 O2

MOL WT : 280.45

------------------------------ 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) = 7.42

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

Boiling Pt (deg C): 337.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000212 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0283 (Modified Grain method)

Subcooled liquid VP: 0.000254 mm Hg (25 deg C, Mod-Grain method)

: 0.0339 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.007307

log Kow used: 7.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.049678 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 1.33E-002 atm-m3/mole (1.34E+003 Pa-m3/mole)

Group Method: 2.87E-003 atm-m3/mole (2.91E+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: 1.071E-002 atm-m3/mole (1.085E+003 Pa-m3/mole)

VP: 0.000212 mm Hg (source: MPBPVP)

WS: 0.00731 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.42 (KowWin est)

Log Kaw used: -0.265 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.685

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8966

Biowin2 (Non-Linear Model) : 0.9930

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0180 (weeks )

Biowin4 (Primary Survey Model) : 3.9411 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6803

Biowin6 (MITI Non-Linear Model): 0.7059

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4588

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): 0.0339 Pa (0.000254 mm Hg)

Log Koa (Koawin est ): 7.685

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

Mackay model : 8.86E-005

Octanol/air (Koa) model: 1.19E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00319

Mackay model : 0.00704

Octanol/air (Koa) model: 0.00095

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 185.3245 E-12 cm3/molecule-sec

Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.693 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00511 (Junge-Pankow, Mackay avg)

0.00095 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.929E+004 L/kg (MCI method)

Log Koc: 4.285 (MCI method)

Koc : 9.199E+004 L/kg (Kow method)

Log Koc: 4.964 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec

Kb Half-Life at pH 8: 44.625 days

Kb Half-Life at pH 7: 1.222 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.321 (BCF = 2093 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6942 days (HL = 4.946 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.483 (BCF = 304.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.757 (BAF = 5719)

log Kow used: 7.42 (estimated)

Volatilization from Water:

Henry LC: 0.00287 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.051 hours

Half-Life from Model Lake : 162.8 hours (6.783 days)

Removal In Wastewater Treatment:

Total removal: 93.98 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.11 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0359 0.26 1000

Water 19 360 1000

Soil 76.3 720 1000

Sediment 4.69 3.24e+003 0

Persistence Time: 442 hr

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