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CAS Num: 067905-40-2


CHEM : Oxiranecarboxylic acid, 3-methyl-3-[2-(2,6,6-trimethyl-2-cyclohexen-1

-yl)ethenyl]-, methyl ester

MOL FOR: C16 H24 O3

MOL WT : 264.37

------------------------------ 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) = 5.53

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

Boiling Pt (deg C): 319.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 94.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000148 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0197 (Modified Grain method)

Subcooled liquid VP: 0.000699 mm Hg (25 deg C, Mod-Grain method)

: 0.0932 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.3702

log Kow used: 5.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 38.335 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono


Vinyl/Allyl Ethers

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

Bond Method : 2.44E-005 atm-m3/mole (2.48E+000 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: 1.391E-004 atm-m3/mole (1.409E+001 Pa-m3/mole)

VP: 0.000148 mm Hg (source: MPBPVP)

WS: 0.37 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.53 (KowWin est)

Log Kaw used: -3.001 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.531

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0806

Biowin2 (Non-Linear Model) : 0.0282

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3223 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3787 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4910

Biowin6 (MITI Non-Linear Model): 0.1719

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6973

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): 0.0932 Pa (0.000699 mm Hg)

Log Koa (Koawin est ): 8.531

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

Mackay model : 3.22E-005

Octanol/air (Koa) model: 8.34E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00116

Mackay model : 0.00257

Octanol/air (Koa) model: 0.00663

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 149.6690 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 157.2690 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.858 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.816 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00186 (Junge-Pankow, Mackay avg)

0.00663 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1043 L/kg (MCI method)

Log Koc: 3.018 (MCI method)

Koc : 6725 L/kg (Kow method)

Log Koc: 3.828 (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)

Total Ka (acid-catalyzed) at 25 deg C : 3.504E+000 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 8.215E-001 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 22.892 days [cis-isomer]

Ka Half-Life at pH 7: 97.652 days [trans-isomer]

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.318 (BCF = 2078 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1553 days (HL = 0.6993 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.439 (BCF = 274.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.443 (BAF = 277.4)

log Kow used: 5.53 (estimated)

Volatilization from Water:

Henry LC: 2.44E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 40.67 hours (1.695 days)

Half-Life from Model Lake : 580.1 hours (24.17 days)

Removal In Wastewater Treatment:

Total removal: 88.67 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 87.84 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0246 0.461 1000

Water 16.9 900 1000

Soil 82.1 1.8e+003 1000

Sediment 0.963 8.1e+003 0

Persistence Time: 1.01e+003 hr

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