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CAS Num: 035044-58-7


CHEM : 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-,ethyl este


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) = 4.20

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

Boiling Pt (deg C): 238.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0415 (Modified Grain method)

VP (Pa, 25 deg C) : 5.53 (Modified Grain method)

Subcooled liquid VP: 0.0467 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 12.1

log Kow used: 4.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 40.101 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.24E-004 atm-m3/mole (6.32E+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: 8.768E-004 atm-m3/mole (8.884E+001 Pa-m3/mole)

VP: 0.0415 mm Hg (source: MPBPVP)

WS: 12.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.20 (KowWin est)

Log Kaw used: -1.593 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.793

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) : 0.6531

Biowin6 (MITI Non-Linear Model): 0.6157

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0863

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): 6.23 Pa (0.0467 mm Hg)

Log Koa (Koawin est ): 5.793

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

Mackay model : 4.82E-007

Octanol/air (Koa) model: 1.52E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.74E-005

Mackay model : 3.85E-005

Octanol/air (Koa) model: 1.22E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 145.8848 E-12 cm3/molecule-sec

Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.880 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec

Half-Life = 0.064 Days (at 7E11 mol/cm3)

Half-Life = 1.528 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.8E-005 (Junge-Pankow, Mackay avg)

1.22E-005 (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 : 1523 L/kg (Kow method)

Log Koc: 3.183 (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 = 2.439 (BCF = 274.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5394 days (HL = 0.2888 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.059 (BCF = 114.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.059 (BAF = 114.7)

log Kow used: 4.20 (estimated)

Volatilization from Water:

Henry LC: 0.000624 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.73 hours

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

Removal In Wastewater Treatment:

Total removal: 50.01 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 36.70 percent

Total to Air: 12.97 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.115 0.818 1000

Water 15.2 900 1000

Soil 84.2 1.8e+003 1000

Sediment 0.407 8.1e+003 0

Persistence Time: 634 hr

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