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CAS Num: 016409-46-4


CHEM : Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester

MOL FOR: C15 H28 O2

MOL WT : 240.39

------------------------------ 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) = 5.79

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

Boiling Pt (deg C): 275.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00674 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.899 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

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

Water Solubility at 25 deg C (mg/L): 0.3057

log Kow used: 5.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.6754 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.32E-003 atm-m3/mole (2.35E+002 Pa-m3/mole)

Group Method: 2.81E-003 atm-m3/mole (2.85E+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: 6.974E-003 atm-m3/mole (7.066E+002 Pa-m3/mole)

VP: 0.00674 mm Hg (source: MPBPVP)

WS: 0.306 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.79 (KowWin est)

Log Kaw used: -1.023 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.813

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8073

Biowin2 (Non-Linear Model) : 0.9753

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8082 (weeks )

Biowin4 (Primary Survey Model) : 3.7299 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3874

Biowin6 (MITI Non-Linear Model): 0.2109

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0627

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): 0.936 Pa (0.00702 mm Hg)

Log Koa (Koawin est ): 6.813

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

Mackay model : 3.21E-006

Octanol/air (Koa) model: 1.6E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000116

Mackay model : 0.000256

Octanol/air (Koa) model: 0.000128

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.4452 E-12 cm3/molecule-sec

Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.985 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000186 (Junge-Pankow, Mackay avg)

0.000128 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2627 L/kg (MCI method)

Log Koc: 3.419 (MCI method)

Koc : 1.154E+004 L/kg (Kow method)

Log Koc: 4.062 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.202E-003 L/mol-sec

Kb Half-Life at pH 8: 5.226 years

Kb Half-Life at pH 7: 52.263 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.485 (BCF = 3054 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0582 days (HL = 1.143 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.627 (BCF = 423.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.645 (BAF = 441.6)

log Kow used: 5.79 (estimated)

Volatilization from Water:

Henry LC: 0.00281 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.905 hours

Half-Life from Model Lake : 150.8 hours (6.283 days)

Removal In Wastewater Treatment:

Total removal: 91.69 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 87.77 percent

Total to Air: 3.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.12 12 1000

Water 17.6 360 1000

Soil 78.9 720 1000

Sediment 1.44 3.24e+003 0

Persistence Time: 368 hr

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