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CAS Num: 013058-12-3


CHEM : 2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 4.48

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

Boiling Pt (deg C): 248.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -6.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0288 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.84 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6.885

log Kow used: 4.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57.985 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.29E-003 atm-m3/mole (1.31E+002 Pa-m3/mole)

Group Method: 1.41E-004 atm-m3/mole (1.43E+001 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: 1.080E-003 atm-m3/mole (1.095E+002 Pa-m3/mole)

VP: 0.0288 mm Hg (source: MPBPVP)

WS: 6.88 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.48 (KowWin est)

Log Kaw used: -1.278 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.758

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8283

Biowin2 (Non-Linear Model) : 0.9866

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9056 (weeks )

Biowin4 (Primary Survey Model) : 3.7935 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6342

Biowin6 (MITI Non-Linear Model): 0.6744

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6206

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): 3.75 Pa (0.0281 mm Hg)

Log Koa (Koawin est ): 5.758

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

Mackay model : 8.01E-007

Octanol/air (Koa) model: 1.41E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.89E-005

Mackay model : 6.41E-005

Octanol/air (Koa) model: 1.12E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 121.6823 E-12 cm3/molecule-sec

Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.055 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec

Half-Life = 0.023 Days (at 7E11 mol/cm3)

Half-Life = 32.747 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.65E-005 (Junge-Pankow, Mackay avg)

1.12E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 526.5 L/kg (MCI method)

Log Koc: 2.721 (MCI method)

Koc : 2175 L/kg (Kow method)

Log Koc: 3.338 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec

Kb Half-Life at pH 8: 3.521 years

Kb Half-Life at pH 7: 35.212 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.620 (BCF = 416.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1748 days (HL = 0.6687 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.413 (BCF = 259)

Log BAF Arnot-Gobas method (upper trophic) = 2.414 (BAF = 259.2)

log Kow used: 4.48 (estimated)

Volatilization from Water:

Henry LC: 0.000141 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.247 hours

Half-Life from Model Lake : 196.5 hours (8.189 days)

Removal In Wastewater Treatment:

Total removal: 56.83 percent

Total biodegradation: 0.50 percent

Total sludge adsorption: 53.50 percent

Total to Air: 2.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0645 0.434 1000

Water 21.4 360 1000

Soil 78.1 720 1000

Sediment 0.437 3.24e+003 0

Persistence Time: 414 hr

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