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CAS Number: 24427-77-8

SMILES : CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C

CHEM : 4-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one

MOL FOR: C13 H20 O3

MOL WT : 224.30

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.66

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 346.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 115.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.01E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 5.35E-005 (Modified Grain method)

Subcooled liquid VP: 3.17E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000422 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1249

log Kow used: 1.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14300 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 : 2.42E-010 atm-m3/mole (2.45E-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: 9.475E-011 atm-m3/mole (9.601E-006 Pa-m3/mole)

VP: 4.01E-007 mm Hg (source: MPBPVP)

WS: 1.25E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.66 (KowWin est)

Log Kaw used: -8.005 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.665

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4385

Biowin2 (Non-Linear Model) : 0.0494

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4167 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3245 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4482

Biowin6 (MITI Non-Linear Model): 0.2662

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9162

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): 0.000423 Pa (3.17E-006 mm Hg)

Log Koa (Koawin est ): 9.665

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.0071

Octanol/air (Koa) model: 0.00114

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.204

Mackay model : 0.362

Octanol/air (Koa) model: 0.0832

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 143.1795 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 150.7794 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.851 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.706250 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 16.120 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.283 (Junge-Pankow, Mackay avg)

0.0832 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 16.44 L/kg (Kow method)

Log Koc: 1.216 (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 = 0.762 (BCF = 5.78 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2587 days (HL = 0.05512 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.584 (BCF = 3.834)

Log BAF Arnot-Gobas method (upper trophic) = 0.584 (BAF = 3.834)

log Kow used: 1.66 (estimated)

Volatilization from Water:

Henry LC: 2.42E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.623E+006 hours (1.51E+005 days)

Half-Life from Model Lake : 3.953E+007 hours (1.647E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.03 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.94 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 0.00357 1.61 1000

Water 35.2 900 1000

Soil 64.7 1.8e+003 1000

Sediment 0.0841 8.1e+003 0

Persistence Time: 1.13e+003 hr

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