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CAS Num: 067801-38-1

SMILES : O=C(C=CC(C(CC(=C1)C)C)C1C)C

CHEM : 3-Buten-2-one, 4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-

MOL FOR: C13 H20 O1

MOL WT : 192.30

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.26

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

Boiling Pt (deg C): 263.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.02 (Modified Grain method)

VP (Pa, 25 deg C) : 2.67 (Modified Grain method)

Subcooled liquid VP: 0.0222 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 11.06

log Kow used: 4.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.6307 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.81E-004 atm-m3/mole (1.83E+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: 4.576E-004 atm-m3/mole (4.636E+001 Pa-m3/mole)

VP: 0.02 mm Hg (source: MPBPVP)

WS: 11.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.26 (KowWin est)

Log Kaw used: -2.131 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.391

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6628

Biowin2 (Non-Linear Model) : 0.4564

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7517 (weeks )

Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3350

Biowin6 (MITI Non-Linear Model): 0.1015

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0963

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): 2.96 Pa (0.0222 mm Hg)

Log Koa (Koawin est ): 6.391

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

Mackay model : 1.01E-006

Octanol/air (Koa) model: 6.04E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.66E-005

Mackay model : 8.11E-005

Octanol/air (Koa) model: 4.83E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 147.6376 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 154.4776 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.869 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.535625 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 46.071251 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.618 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.597 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.88E-005 (Junge-Pankow, Mackay avg)

4.83E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 725.7 L/kg (MCI method)

Log Koc: 2.861 (MCI method)

Koc : 2999 L/kg (Kow method)

Log Koc: 3.477 (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 = 2.476 (BCF = 299.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5094 days (HL = 3.231 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.894 (BCF = 782.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.898 (BAF = 790)

log Kow used: 4.26 (estimated)

Volatilization from Water:

Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.901 hours

Half-Life from Model Lake : 180.6 hours (7.527 days)

Removal In Wastewater Treatment:

Total removal: 46.53 percent

Total biodegradation: 0.40 percent

Total sludge adsorption: 41.57 percent

Total to Air: 4.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0691 0.456 1000

Water 20.5 360 1000

Soil 78.9 720 1000

Sediment 0.549 3.24e+003 0

Persistence Time: 414 hr

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