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CAS Num: 068140-48-7

SMILES : O=C(c(c(cc(c1C(C2C)C(C)C)C2(C)C)C)c1)C

CHEM : Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-ind


MOL FOR: C18 H26 O1

MOL WT : 258.41

------------------------------ 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) = 6.31

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

Boiling Pt (deg C): 329.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 103.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.83E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00911 (Modified Grain method)

Subcooled liquid VP: 0.000396 mm Hg (25 deg C, Mod-Grain method)

: 0.0528 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0869

log Kow used: 6.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.26215 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.22E-005 atm-m3/mole (4.28E+000 Pa-m3/mole)

Group Method: 1.94E-005 atm-m3/mole (1.97E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.672E-004 atm-m3/mole (2.708E+001 Pa-m3/mole)

VP: 6.83E-005 mm Hg (source: MPBPVP)

WS: 0.0869 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.31 (KowWin est)

Log Kaw used: -2.763 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.073

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5568

Biowin2 (Non-Linear Model) : 0.1567

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2438 (months )

Biowin4 (Primary Survey Model) : 3.1622 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1411

Biowin6 (MITI Non-Linear Model): 0.0472

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1379

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): 0.0528 Pa (0.000396 mm Hg)

Log Koa (Koawin est ): 9.073

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

Mackay model : 5.68E-005

Octanol/air (Koa) model: 0.00029

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00205

Mackay model : 0.00452

Octanol/air (Koa) model: 0.0227

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.5196 E-12 cm3/molecule-sec

Half-Life = 0.548 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.576 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00329 (Junge-Pankow, Mackay avg)

0.0227 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9835 L/kg (MCI method)

Log Koc: 3.993 (MCI method)

Koc : 4.083E+004 L/kg (Kow method)

Log Koc: 4.611 (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 = 3.245 (BCF = 1757 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5070 days (HL = 3.214 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.961 (BCF = 914.3)

Log BAF Arnot-Gobas method (upper trophic) = 3.258 (BAF = 1811)

log Kow used: 6.31 (estimated)

Volatilization from Water:

Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 50.15 hours (2.09 days)

Half-Life from Model Lake : 681.9 hours (28.41 days)

Removal In Wastewater Treatment:

Total removal: 93.11 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.32 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.336 13.2 1000

Water 11.6 1.44e+003 1000

Soil 80.2 2.88e+003 1000

Sediment 7.85 1.3e+004 0

Persistence Time: 1.72e+003 hr

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