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CAS Num: 018339-16-7

SMILES : C12(C)C3CCC4(C)C=CCC4C3CCC1CC(=O)CC2

CHEM :

MOL FOR: C19 H28 O1

MOL WT : 272.43

------------------------------ 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) = 4.39

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

Boiling Pt (deg C): 351.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 116.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.17E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00422 (Modified Grain method)

Subcooled liquid VP: 0.000257 mm Hg (25 deg C, Mod-Grain method)

: 0.0343 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.159

log Kow used: 4.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.495 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.53E-004 atm-m3/mole (1.55E+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: 3.597E-006 atm-m3/mole (3.645E-001 Pa-m3/mole)

VP: 3.17E-005 mm Hg (source: MPBPVP)

WS: 3.16 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.39 (KowWin est)

Log Kaw used: -2.204 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.594

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2568

Biowin2 (Non-Linear Model) : 0.0085

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1504 (months )

Biowin4 (Primary Survey Model) : 3.1256 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3754

Biowin6 (MITI Non-Linear Model): 0.0964

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3328

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): 0.0343 Pa (0.000257 mm Hg)

Log Koa (Koawin est ): 6.594

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

Mackay model : 8.75E-005

Octanol/air (Koa) model: 9.64E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00315

Mackay model : 0.00696

Octanol/air (Koa) model: 7.71E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.3028 E-12 cm3/molecule-sec

Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.421 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.00505 (Junge-Pankow, Mackay avg)

7.71E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.741E+004 L/kg (MCI method)

Log Koc: 4.438 (MCI method)

Koc : 3539 L/kg (Kow method)

Log Koc: 3.549 (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 = 2.563 (BCF = 365.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7075 days (HL = 5.099 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.057 (BCF = 1141)

Log BAF Arnot-Gobas method (upper trophic) = 3.070 (BAF = 1174)

log Kow used: 4.39 (estimated)

Volatilization from Water:

Henry LC: 0.000153 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8 hours

Half-Life from Model Lake : 225.7 hours (9.403 days)

Removal In Wastewater Treatment:

Total removal: 52.51 percent

Total biodegradation: 0.46 percent

Total sludge adsorption: 48.64 percent

Total to Air: 3.41 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0903 2.54 1000

Water 7.34 1.44e+003 1000

Soil 77.3 2.88e+003 1000

Sediment 15.3 1.3e+004 0

Persistence Time: 1.78e+003 hr

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