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CAS Number: 67707-75-9

SMILES : CCOC(=O)CC(C)CC(C)(C)C

CHEM : ethyl 3,5,5-trimethylhexanoate

MOL FOR: C11 H22 O2

MOL WT : 186.30

------------------------------ 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) = 4.12

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

Boiling Pt (deg C): 198.85 (Adapted Stein & Brown method)

Melting Pt (deg C): -13.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.382 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 50.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 15.62

log Kow used: 4.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.141 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.69E-003 atm-m3/mole (1.71E+002 Pa-m3/mole)

Group Method: 2.56E-003 atm-m3/mole (2.60E+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: 5.995E-003 atm-m3/mole (6.074E+002 Pa-m3/mole)

VP: 0.382 mm Hg (source: MPBPVP)

WS: 15.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.12 (KowWin est)

Log Kaw used: -1.161 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.281

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6491

Biowin2 (Non-Linear Model) : 0.9382

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7156 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6545 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6689

Biowin6 (MITI Non-Linear Model): 0.7822

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1880

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 46.5 Pa (0.349 mm Hg)

Log Koa (Koawin est ): 5.281

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

Mackay model : 6.45E-008

Octanol/air (Koa) model: 4.69E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.33E-006

Mackay model : 5.16E-006

Octanol/air (Koa) model: 3.75E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.0350 E-12 cm3/molecule-sec

Half-Life = 1.520 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.245 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.74E-006 (Junge-Pankow, Mackay avg)

3.75E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 224.7 L/kg (MCI method)

Log Koc: 2.352 (MCI method)

Koc : 1375 L/kg (Kow method)

Log Koc: 3.138 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec

Kb Half-Life at pH 8: 1.303 years

Kb Half-Life at pH 7: 13.034 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.384 (BCF = 241.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7015 days (HL = 0.1988 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.904 (BCF = 80.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.904 (BAF = 80.14)

log Kow used: 4.12 (estimated)

Volatilization from Water:

Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.705 hours

Half-Life from Model Lake : 133 hours (5.544 days)

Removal In Wastewater Treatment:

Total removal: 64.10 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 28.86 percent

Total to Air: 35.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 10.5 36.5 1000

Water 32.4 900 1000

Soil 56.7 1.8e+003 1000

Sediment 0.421 8.1e+003 0

Persistence Time: 260 hr

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