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CAS Number: 84-80-0
SMILES : O=C1c2ccccc2C(=O)C(C)=C1CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
CHEM : 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl
)-, R- R*,R*-(E) -
MOL FOR: C31 H46 O2
MOL WT : 450.71
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 11.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.52E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.36E-007 (Modified Grain method)
MP (exp database): -20 deg C
BP (exp database): 142.5 @ 0.001 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.482e-007
log Kow used: 11.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5071e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-006 atm-m3/mole (1.11E-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: 2.209E-002 atm-m3/mole (2.238E+003 Pa-m3/mole)
VP: 5.52E-009 mm Hg (source: MPBPVP)
WS: 1.48E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.71 (KowWin est)
Log Kaw used: -4.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.061
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5466
Biowin2 (Non-Linear Model) : 0.0134
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1582 (months )
Biowin4 (Primary Survey Model) : 3.1530 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0096
Biowin6 (MITI Non-Linear Model): 0.0148
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1180
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): 7.36E-007 Pa (5.52E-009 mm Hg)
Log Koa (Koawin est ): 16.061
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.08
Octanol/air (Koa) model: 2.82E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.7088 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.038 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.689E+007 L/kg (MCI method)
Log Koc: 7.825 (MCI method)
Koc : 2.005E+008 L/kg (Kow method)
Log Koc: 8.302 (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 = 0.636 (BCF = 4.325 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.9181 days (HL = 828.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.300 (BCF = 1.995)
Log BAF Arnot-Gobas method (upper trophic) = 3.700 (BAF = 5008)
log Kow used: 11.71 (estimated)
Volatilization from Water:
Henry LC: 1.09E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1143 hours (47.6 days)
Half-Life from Model Lake : 1.264E+004 hours (526.7 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 0.0122 0.432 1000
Water 13.4 1.44e+003 1000
Soil 83.8 2.88e+003 1000
Sediment 2.78 1.3e+004 0
Persistence Time: 1.67e+003 hr