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CAS Num: 068366-65-4

SMILES : O=C(OC(C(CCC1C)C(C)C)C1)C(C)C

CHEM : Propanoic acid, 2-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester

, 1R-(1.alpha.,2.beta.,5.alpha.) -

MOL FOR: C14 H26 O2

MOL WT : 226.36

------------------------------ 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) = 5.30

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

Boiling Pt (deg C): 259.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0167 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.22 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 0.9565

log Kow used: 5.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.6756 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.74E-003 atm-m3/mole (1.77E+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: 5.200E-003 atm-m3/mole (5.269E+002 Pa-m3/mole)

VP: 0.0167 mm Hg (source: MPBPVP)

WS: 0.957 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.30 (KowWin est)

Log Kaw used: -1.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.448

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8140

Biowin2 (Non-Linear Model) : 0.9796

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8391 (weeks )

Biowin4 (Primary Survey Model) : 3.7501 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3797

Biowin6 (MITI Non-Linear Model): 0.2068

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0367

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): 2.21 Pa (0.0166 mm Hg)

Log Koa (Koawin est ): 6.448

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

Mackay model : 1.36E-006

Octanol/air (Koa) model: 6.89E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.9E-005

Mackay model : 0.000108

Octanol/air (Koa) model: 5.51E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.3043 E-12 cm3/molecule-sec

Half-Life = 0.554 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.649 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.87E-005 (Junge-Pankow, Mackay avg)

5.51E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1471 L/kg (MCI method)

Log Koc: 3.168 (MCI method)

Koc : 6182 L/kg (Kow method)

Log Koc: 3.791 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.090E-002 L/mol-sec

Kb Half-Life at pH 8: 2.015 years

Kb Half-Life at pH 7: 20.146 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.161 (BCF = 1448 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0810 days (HL = 0.8299 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.522 (BCF = 332.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.525 (BAF = 334.7)

log Kow used: 5.30 (estimated)

Volatilization from Water:

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

Half-Life from Model River: 1.879 hours

Half-Life from Model Lake : 146.7 hours (6.111 days)

Removal In Wastewater Treatment:

Total removal: 87.63 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 79.21 percent

Total to Air: 7.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.63 13.3 1000

Water 19 360 1000

Soil 77.5 720 1000

Sediment 0.933 3.24e+003 0

Persistence Time: 341 hr

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