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CAS Num: 054464-57-2

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

CHEM : Ethanone, 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthal


MOL FOR: C16 H26 O1

MOL WT : 234.39

------------------------------ 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) = 5.18

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

Boiling Pt (deg C): 296.78 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0011 (Modified Grain method)

VP (Pa, 25 deg C) : 0.147 (Modified Grain method)

Subcooled liquid VP: 0.00421 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.077

log Kow used: 5.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.066 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.70E-004 atm-m3/mole (4.76E+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: 3.150E-004 atm-m3/mole (3.192E+001 Pa-m3/mole)

VP: 0.0011 mm Hg (source: MPBPVP)

WS: 1.08 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.18 (KowWin est)

Log Kaw used: -1.716 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.896

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) : 0.3810

Biowin6 (MITI Non-Linear Model): 0.1886

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1827

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): 0.561 Pa (0.00421 mm Hg)

Log Koa (Koawin est ): 6.896

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

Mackay model : 5.34E-006

Octanol/air (Koa) model: 1.93E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000193

Mackay model : 0.000427

Octanol/air (Koa) model: 0.000155

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 129.2068 E-12 cm3/molecule-sec

Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.993 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 34.337 Min

Fraction sorbed to airborne particulates (phi):

0.00031 (Junge-Pankow, Mackay avg)

0.000155 (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 : 9681 L/kg (Kow method)

Log Koc: 3.986 (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 = 3.087 (BCF = 1223 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0453 days (HL = 11.1 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.505 (BCF = 3201)

Log BAF Arnot-Gobas method (upper trophic) = 3.733 (BAF = 5409)

log Kow used: 5.18 (estimated)

Volatilization from Water:

Henry LC: 0.00047 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.469 hours

Half-Life from Model Lake : 166.2 hours (6.926 days)

Removal In Wastewater Treatment:

Total removal: 83.48 percent

Total biodegradation: 0.68 percent

Total sludge adsorption: 80.41 percent

Total to Air: 2.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.025 0.444 1000

Water 7.85 1.44e+003 1000

Soil 90.3 2.88e+003 1000

Sediment 1.87 1.3e+004 0

Persistence Time: 1.38e+003 hr

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