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CAS Num: 060788-25-2

SMILES : O=C(OCCC(CCC=C(C)C)C)C(=O)OCC

CHEM : Ethanedioic acid, 3,7-dimethyl-6-octenyl ethyl ester

MOL FOR: C14 H24 O4

MOL WT : 256.35

------------------------------ 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) = 4.10

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

Boiling Pt (deg C): 284.96 (Adapted Stein & Brown method)

Melting Pt (deg C): -26.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00432 (Modified Grain method)

VP (Pa, 25 deg C) : 0.576 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.857

log Kow used: 4.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 38.162 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.36E-005 atm-m3/mole (4.42E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.125E-004 atm-m3/mole (2.153E+001 Pa-m3/mole)

VP: 0.00432 mm Hg (source: MPBPVP)

WS: 6.86 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.10 (KowWin est)

Log Kaw used: -2.749 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.849

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9739

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9131 (weeks )

Biowin4 (Primary Survey Model) : 3.9358 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8412

Biowin6 (MITI Non-Linear Model): 0.8977

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7521

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): 0.576 Pa (0.00432 mm Hg)

Log Koa (Koawin est ): 6.849

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

Mackay model : 5.21E-006

Octanol/air (Koa) model: 1.73E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000188

Mackay model : 0.000416

Octanol/air (Koa) model: 0.000139

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 97.7490 E-12 cm3/molecule-sec

Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.313 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000302 (Junge-Pankow, Mackay avg)

0.000139 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 63.83 L/kg (MCI method)

Log Koc: 1.805 (MCI method)

Koc : 542.5 L/kg (Kow method)

Log Koc: 2.734 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.373 (BCF = 236.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4460 days (HL = 0.03581 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.201 (BCF = 15.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.201 (BAF = 15.88)

log Kow used: 4.10 (estimated)

Volatilization from Water:

Henry LC: 4.36E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 23.13 hours

Half-Life from Model Lake : 386.6 hours (16.11 days)

Removal In Wastewater Treatment:

Total removal: 36.02 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 34.19 percent

Total to Air: 1.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0782 0.514 1000

Water 29.1 360 1000

Soil 70.7 720 1000

Sediment 0.129 3.24e+003 0

Persistence Time: 386 hr

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