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CAS Number: 81752-87-6


CHEM : methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate

MOL FOR: C11 H18 O2

MOL WT : 182.26

------------------------------ 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) = 3.92

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

Boiling Pt (deg C): 217.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 18.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.145 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 19.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 23.88

log Kow used: 3.92 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 151.35 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.56E-004 atm-m3/mole (6.65E+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: 1.456E-003 atm-m3/mole (1.475E+002 Pa-m3/mole)

VP: 0.145 mm Hg (source: MPBPVP)

WS: 23.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.92 (KowWin est)

Log Kaw used: -1.572 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.492

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6510

Biowin2 (Non-Linear Model) : 0.9414

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6665

Biowin6 (MITI Non-Linear Model): 0.6909

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0326

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): 18 Pa (0.135 mm Hg)

Log Koa (Koawin est ): 5.492

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

Mackay model : 1.67E-007

Octanol/air (Koa) model: 7.62E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.02E-006

Mackay model : 1.33E-005

Octanol/air (Koa) model: 6.1E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.6668 E-12 cm3/molecule-sec

Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.265 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

9.68E-006 (Junge-Pankow, Mackay avg)

6.1E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 265.4 L/kg (MCI method)

Log Koc: 2.424 (MCI method)

Koc : 1066 L/kg (Kow method)

Log Koc: 3.028 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec

Kb Half-Life at pH 8: 638.399 years

Kb Half-Life at pH 7: 6383.988 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.257 (BCF = 180.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6228 days (HL = 0.2383 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.960 (BCF = 91.13)

Log BAF Arnot-Gobas method (upper trophic) = 1.960 (BAF = 91.13)

log Kow used: 3.92 (estimated)

Volatilization from Water:

Henry LC: 0.000656 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.583 hours

Half-Life from Model Lake : 141.4 hours (5.891 days)

Removal In Wastewater Treatment:

Total removal: 40.72 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 24.00 percent

Total to Air: 16.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.692 3.78 1000

Water 19.3 900 1000

Soil 79.7 1.8e+003 1000

Sediment 0.292 8.1e+003 0

Persistence Time: 503 hr

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