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CAS Number: 80449-58-7

SMILES : CC1CCC23CC1C(C2CCC3=CC(=O)C)(C)C

CHEM : acetyl cedrene

MOL FOR: C17 H26 O1

MOL WT : 246.40

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.96

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

Boiling Pt (deg C): 309.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 88.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00054 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0719 (Modified Grain method)

Subcooled liquid VP: 0.00222 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.428

log Kow used: 4.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.22002 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 : 1.24E-004 atm-m3/mole (1.26E+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: 1.226E-004 atm-m3/mole (1.242E+001 Pa-m3/mole)

VP: 0.00054 mm Hg (source: MPBPVP)

WS: 1.43 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.96 (KowWin est)

Log Kaw used: -2.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.255

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) : 0.3759

Biowin6 (MITI Non-Linear Model): 0.1135

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0978

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): 0.296 Pa (0.00222 mm Hg)

Log Koa (Koawin est ): 7.255

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

Mackay model : 1.01E-005

Octanol/air (Koa) model: 4.42E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000366

Mackay model : 0.00081

Octanol/air (Koa) model: 0.000353

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.9081 E-12 cm3/molecule-sec

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

Half-Life = 1.412 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec

Half-Life = 0.373 Days (at 7E11 mol/cm3)

Half-Life = 8.955 Hrs

Fraction sorbed to airborne particulates (phi):

0.000588 (Junge-Pankow, Mackay avg)

0.000353 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6879 L/kg (MCI method)

Log Koc: 3.838 (MCI method)

Koc : 7315 L/kg (Kow method)

Log Koc: 3.864 (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 = 2.942 (BCF = 875.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8258 days (HL = 6.696 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.309 (BCF = 2037)

Log BAF Arnot-Gobas method (upper trophic) = 3.380 (BAF = 2398)

log Kow used: 4.96 (estimated)

Volatilization from Water:

Henry LC: 0.000124 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.013 hours

Half-Life from Model Lake : 229.9 hours (9.581 days)

Removal In Wastewater Treatment:

Total removal: 76.89 percent

Total biodegradation: 0.66 percent

Total sludge adsorption: 75.07 percent

Total to Air: 1.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.087 2.15 1000

Water 9.08 1.44e+003 1000

Soil 86.2 2.88e+003 1000

Sediment 4.67 1.3e+004 0

Persistence Time: 1.58e+003 hr

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