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CAS Num: 032388-55-9


CHEM : Ethanone, 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-metha

noazulen-5-yl)-, 3R-(3.alpha.,3a.beta.,7.beta.,8

MOL FOR: C17 H26 O1

MOL WT : 246.40

------------------------------ 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) = 5.02

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

Boiling Pt (deg C): 306.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 91.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000573 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0764 (Modified Grain method)

Subcooled liquid VP: 0.00252 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.278

log Kow used: 5.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.22492 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.47E-004 atm-m3/mole (1.48E+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: 1.454E-004 atm-m3/mole (1.473E+001 Pa-m3/mole)

VP: 0.000573 mm Hg (source: MPBPVP)

WS: 1.28 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.02 (KowWin est)

Log Kaw used: -2.221 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.241

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2692

Biowin2 (Non-Linear Model) : 0.0123

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2079 (months )

Biowin4 (Primary Survey Model) : 3.1631 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3504

Biowin6 (MITI Non-Linear Model): 0.0910

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9838

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): 0.336 Pa (0.00252 mm Hg)

Log Koa (Koawin est ): 7.241

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

Mackay model : 8.93E-006

Octanol/air (Koa) model: 4.28E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000322

Mackay model : 0.000714

Octanol/air (Koa) model: 0.000342

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 108.8372 E-12 cm3/molecule-sec

Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.179 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 129.760315 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 12.718 Min

Fraction sorbed to airborne particulates (phi):

0.000518 (Junge-Pankow, Mackay avg)

0.000342 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6306 L/kg (MCI method)

Log Koc: 3.800 (MCI method)

Koc : 7896 L/kg (Kow method)

Log Koc: 3.897 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.979 (BCF = 953.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8931 days (HL = 7.818 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.368 (BCF = 2334)

Log BAF Arnot-Gobas method (upper trophic) = 3.470 (BAF = 2950)

log Kow used: 5.02 (estimated)

Volatilization from Water:

Henry LC: 0.000147 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.854 hours

Half-Life from Model Lake : 217.3 hours (9.054 days)

Removal In Wastewater Treatment:

Total removal: 78.81 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 76.94 percent

Total to Air: 1.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0084 0.194 1000

Water 8.85 1.44e+003 1000

Soil 87 2.88e+003 1000

Sediment 4.16 1.3e+004 0

Persistence Time: 1.55e+003 hr

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