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CAS Number: 468-28-0
SMILES : O=C1C(CC=C(C)C)(CC=C(C)C)C(O)=C(C(=O)CC(C)C)C(O)=C1CC=C(C)C
CHEM : 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cycl
ohexa-2,4-dien-1-one
MOL FOR: C26 H38 O4
MOL WT : 414.59
------------------------------ 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) = 7.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 555.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.89E-011 (Modified Grain method)
MP (exp database): 93 deg C
Subcooled liquid VP: 9.85E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.31E-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): 0.002016
log Kow used: 7.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00041437 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 : 1.33E-010 atm-m3/mole (1.34E-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: 5.872E-011 atm-m3/mole (5.950E-006 Pa-m3/mole)
VP: 2.17E-013 mm Hg (source: MPBPVP)
WS: 0.00202 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.13 (KowWin est)
Log Kaw used: -8.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.395
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6974
Biowin2 (Non-Linear Model) : 0.0365
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3458 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3106 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2730
Biowin6 (MITI Non-Linear Model): 0.0290
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9354
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): 1.31E-010 Pa (9.85E-013 mm Hg)
Log Koa (Koawin est ): 15.395
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E+004
Octanol/air (Koa) model: 610
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 = 562.2774 E-12 cm3/molecule-sec
Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.696 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 : 822 L/kg (MCI method)
Log Koc: 2.915 (MCI method)
Koc : 2.737E+004 L/kg (Kow method)
Log Koc: 4.437 (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 = 4.059 (BCF = 1.146e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9730 days (HL = 9.398 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.970 (BCF = 934.2)
Log BAF Arnot-Gobas method (upper trophic) = 4.525 (BAF = 3.348e+004)
log Kow used: 7.13 (estimated)
Volatilization from Water:
Henry LC: 1.33E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.963E+006 hours (3.735E+005 days)
Half-Life from Model Lake : 9.778E+007 hours (4.074E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.89 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.12 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 0.00647 0.141 1000
Water 18.6 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.506 8.1e+003 0
Persistence Time: 1.04e+003 hr