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CAS Number: 303-98-0
SMILES : O=C1C(OC)=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)
CCC=C(C)C)=C1C
CHEM : 2,5-Cyclohexadiene-1,4-dione, 2-(3,7,11,15,19,23,27,31,35,39-decameth
yl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)
MOL FOR: C44 H66 O4
MOL WT : 659.01
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 16.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 712.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 312.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.56E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 3.41E-014 (Modified Grain method)
Subcooled liquid VP: 4.28E-013 mm Hg (25 deg C, Mod-Grain method)
: 5.7E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.234e-013
log Kow used: 16.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5901e-007 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 : 2.57E-005 atm-m3/mole (2.61E+000 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: 4.241E-004 atm-m3/mole (4.297E+001 Pa-m3/mole)
VP: 2.56E-016 mm Hg (source: MPBPVP)
WS: 5.23E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.51 (KowWin est)
Log Kaw used: -2.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.489
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2473
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6805 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8330 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3198
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5143
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): 5.71E-011 Pa (4.28E-013 mm Hg)
Log Koa (Koawin est ): 19.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.26E+004
Octanol/air (Koa) model: 7.57E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 662.1508 E-12 cm3/molecule-sec
Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.630 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 312.768738 E-17 cm3/molecule-sec
Half-Life = 0.004 Days (at 7E11 mol/cm3)
Half-Life = 5.276 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.042E+009 L/kg (MCI method)
Log Koc: 9.781 (MCI method)
Koc : 5.969E+010 L/kg (Kow method)
Log Koc: 10.776 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.1427 days (HL = 1.389e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = 0.011 (BAF = 1.027)
log Kow used: 16.51 (estimated)
Volatilization from Water:
Henry LC: 2.57E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 61.1 hours (2.546 days)
Half-Life from Model Lake : 881.8 hours (36.74 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.000772 0.0717 1000
Water 6.46 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.00313 3.89e+004 0
Persistence Time: 4.45e+003 hr