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CAS Number: 19698-66-9
SMILES : CC(C=CC(C)C(C)C)C1CCC2C1(CCC3C2=CC(=O)C4=CC(=O)CCC34C)C
CHEM :
MOL FOR: C28 H40 O2
MOL WT : 408.63
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 8.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.26E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.01E-007 (Modified Grain method)
Subcooled liquid VP: 3.59E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.79E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001225
log Kow used: 8.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.001668 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-007 atm-m3/mole (1.24E-002 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: 2.309E-005 atm-m3/mole (2.339E+000 Pa-m3/mole)
VP: 5.26E-009 mm Hg (source: MPBPVP)
WS: 0.000123 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.60 (KowWin est)
Log Kaw used: -5.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.902
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1988
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8270 (months )
Biowin4 (Primary Survey Model) : 2.9069 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1019
Biowin6 (MITI Non-Linear Model): 0.0029
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4870
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): 4.79E-005 Pa (3.59E-007 mm Hg)
Log Koa (Koawin est ): 13.902
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0627
Octanol/air (Koa) model: 19.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.694
Mackay model : 0.834
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.4515 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 147.0515 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.920 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.873 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.568748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.568748 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.337 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.998 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.764 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.776E+005 L/kg (MCI method)
Log Koc: 5.679 (MCI method)
Koc : 1.184E+006 L/kg (Kow method)
Log Koc: 6.073 (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 v3.01):
Log BCF from regression-based method = 3.340 (BCF = 2188 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8716 days (HL = 74.41 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.471 (BCF = 295.6)
Log BAF Arnot-Gobas method (upper trophic) = 5.704 (BAF = 5.057e+005)
log Kow used: 8.60 (estimated)
Volatilization from Water:
Henry LC: 1.22E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9703 hours (404.3 days)
Half-Life from Model Lake : 1.06E+005 hours (4418 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0179 0.775 1000
Water 10.4 1.44e+003 1000
Soil 71.2 2.88e+003 1000
Sediment 18.4 1.3e+004 0
Persistence Time: 2e+003 hr