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CAS Number: 68155-67-9

SMILES : O=C(C(C(CC(C1C(CC2)(C)C)=C2)C)(C1)C)C

CHEM : Ethanone, 1-(1,2,3,4,6,7,8,8a-octahydro-2,3,8,8-tetramethyl-2-naphtha


MOL FOR: C16 H26 O1

MOL WT : 234.39

------------------------------ EPI SUMMARY (v4.00) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.71

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

Boiling Pt (deg C): 293.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00151 (Modified Grain method)

VP (Pa, 25 deg C) : 0.201 (Modified Grain method)

Subcooled liquid VP: 0.00492 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.725

log Kow used: 4.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.3851 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.98E-004 atm-m3/mole (4.03E+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: 1.709E-004 atm-m3/mole (1.732E+001 Pa-m3/mole)

VP: 0.00151 mm Hg (source: MPBPVP)

WS: 2.73 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.71 (KowWin est)

Log Kaw used: -1.789 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.499

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2749

Biowin2 (Non-Linear Model) : 0.0145

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2345 (months )

Biowin4 (Primary Survey Model) : 3.1805 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3799

Biowin6 (MITI Non-Linear Model): 0.1423

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0968

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): 0.656 Pa (0.00492 mm Hg)

Log Koa (Koawin est ): 6.499

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

Mackay model : 4.57E-006

Octanol/air (Koa) model: 7.74E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000165

Mackay model : 0.000366

Octanol/air (Koa) model: 6.2E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 108.4665 E-12 cm3/molecule-sec

Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.183 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000265 (Junge-Pankow, Mackay avg)

6.2E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3327 L/kg (MCI method)

Log Koc: 3.522 (MCI method)

Koc : 5320 L/kg (Kow method)

Log Koc: 3.726 (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 = 2.776 (BCF = 597.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9155 days (HL = 8.232 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.300 (BCF = 1993)

Log BAF Arnot-Gobas method (upper trophic) = 3.357 (BAF = 2276)

log Kow used: 4.71 (estimated)

Volatilization from Water:

Henry LC: 0.000398 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.814 hours

Half-Life from Model Lake : 170 hours (7.083 days)

Removal In Wastewater Treatment:

Total removal: 69.12 percent

Total biodegradation: 0.56 percent

Total sludge adsorption: 63.70 percent

Total to Air: 4.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0274 0.504 1000

Water 7.95 1.44e+003 1000

Soil 90.1 2.88e+003 1000

Sediment 1.9 1.3e+004 0

Persistence Time: 1.4e+003 hr

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