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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

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