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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