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CAS Number: 468-27-9
SMILES : CC(C)C(=O)C1=C(C(=C(C(C1(=O))(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
CHEM : 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyc
lohexa-2,4-dien-1-one
MOL FOR: C25 H36 O4
MOL WT : 400.56
------------------------------ 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) = 6.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 544.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.79E-012 (Modified Grain method)
Subcooled liquid VP: 2.33E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.11E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.003693
log Kow used: 6.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0013787 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.99E-011 atm-m3/mole (1.01E-005 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: 1.912E-012 atm-m3/mole (1.938E-007 Pa-m3/mole)
VP: 1.34E-014 mm Hg (source: MPBPVP)
WS: 0.00369 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.93 (KowWin est)
Log Kaw used: -8.389 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7040
Biowin2 (Non-Linear Model) : 0.0442
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3768 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3308 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2653
Biowin6 (MITI Non-Linear Model): 0.0284
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9614
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): 3.11E-010 Pa (2.33E-012 mm Hg)
Log Koa (Koawin est ): 15.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E+003
Octanol/air (Koa) model: 512
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 = 556.0310 E-12 cm3/molecule-sec
Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.850 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 134.264999 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.291 Min
Reaction With Nitrate Radicals May Be Important!
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 : 460.3 L/kg (MCI method)
Log Koc: 2.663 (MCI method)
Koc : 2.121E+004 L/kg (Kow method)
Log Koc: 4.327 (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 = 4.237 (BCF = 1.726e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9216 days (HL = 8.348 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.063 (BCF = 1157)
Log BAF Arnot-Gobas method (upper trophic) = 4.378 (BAF = 2.387e+004)
log Kow used: 6.93 (estimated)
Volatilization from Water:
Henry LC: 9.99E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.173E+007 hours (4.887E+005 days)
Half-Life from Model Lake : 1.28E+008 hours (5.332E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.81 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.03 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 0.0066 0.142 1000
Water 19.4 900 1000
Soil 80.3 1.8e+003 1000
Sediment 0.346 8.1e+003 0
Persistence Time: 1.03e+003 hr