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CAS Num: 035044-57-6


CHEM : 2,4-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester

MOL FOR: C12 H18 O2

MOL WT : 194.28

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

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

Boiling Pt (deg C): 244.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0308 (Modified Grain method)

VP (Pa, 25 deg C) : 4.11 (Modified Grain method)

Subcooled liquid VP: 0.0357 mm Hg (25 deg C, Mod-Grain method)

: 4.76 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 14.12

log Kow used: 4.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 53.334 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.37E-004 atm-m3/mole (7.46E+001 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: 5.576E-004 atm-m3/mole (5.650E+001 Pa-m3/mole)

VP: 0.0308 mm Hg (source: MPBPVP)

WS: 14.1 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: -1.521 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.641

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6453

Biowin2 (Non-Linear Model) : 0.9313

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6430 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6276

Biowin6 (MITI Non-Linear Model): 0.5562

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2003

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): 4.76 Pa (0.0357 mm Hg)

Log Koa (Koawin est ): 5.641

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

Mackay model : 6.3E-007

Octanol/air (Koa) model: 1.07E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.28E-005

Mackay model : 5.04E-005

Octanol/air (Koa) model: 8.59E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 192.8720 E-12 cm3/molecule-sec

Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.665 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec

Half-Life = 0.033 Days (at 7E11 mol/cm3)

Half-Life = 48.221 Min

Fraction sorbed to airborne particulates (phi):

3.66E-005 (Junge-Pankow, Mackay avg)

8.59E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 483.7 L/kg (MCI method)

Log Koc: 2.685 (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 : 3.249E-005 L/mol-sec

Kb Half-Life at pH 8: 675.915 years

Kb Half-Life at pH 7: 6759.149 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.387 (BCF = 243.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5135 days (HL = 0.3065 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.077 (BCF = 119.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.077 (BAF = 119.4)

log Kow used: 4.12 (estimated)

Volatilization from Water:

Henry LC: 0.000737 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.53 hours

Half-Life from Model Lake : 144.5 hours (6.02 days)

Removal In Wastewater Treatment:

Total removal: 48.45 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 32.46 percent

Total to Air: 15.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0764 0.501 1000

Water 15.7 900 1000

Soil 83.8 1.8e+003 1000

Sediment 0.42 8.1e+003 0

Persistence Time: 601 hr

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