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CAS Number: 56495-82-0
SMILES : CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(C1(=O))OC
CHEM :
MOL FOR: C24 H38 O3
MOL WT : 374.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 471.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.76E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.17E-006 (Modified Grain method)
Subcooled liquid VP: 4.11E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.48E-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): 0.0004134
log Kow used: 8.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00093242 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-007 atm-m3/mole (1.04E-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: 1.044E-005 atm-m3/mole (1.058E+000 Pa-m3/mole)
VP: 8.76E-009 mm Hg (source: MPBPVP)
WS: 0.000413 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.23 (KowWin est)
Log Kaw used: -5.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.606
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3440
Biowin2 (Non-Linear Model) : 0.0081
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6161 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5222 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5521
Biowin6 (MITI Non-Linear Model): 0.3631
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6121
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): 5.48E-005 Pa (4.11E-007 mm Hg)
Log Koa (Koawin est ): 13.606
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0547
Octanol/air (Koa) model: 9.91
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.664
Mackay model : 0.814
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.6067 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 108.2067 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.276 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.012500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 22.012501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.832 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.249 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.739 (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 : 4.386E+005 L/kg (MCI method)
Log Koc: 5.642 (MCI method)
Koc : 1.934E+006 L/kg (Kow method)
Log Koc: 6.287 (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 = 2.926 (BCF = 843.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9060 days (HL = 8.055 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.955 (BCF = 90.12)
Log BAF Arnot-Gobas method (upper trophic) = 3.889 (BAF = 7745)
log Kow used: 8.23 (estimated)
Volatilization from Water:
Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.1E+004 hours (458.5 days)
Half-Life from Model Lake : 1.202E+005 hours (5008 days)
Removal In Wastewater Treatment:
Total removal: 94.02 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 0.0326 1.07 1000
Water 11 900 1000
Soil 60.4 1.8e+003 1000
Sediment 28.5 8.1e+003 0
Persistence Time: 1.49e+003 hr