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CAS Num: 000127-41-3

SMILES : O=C(C=CC(C(=CCC1)C)C1(C)C)C

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

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) = 4.29

Log Kow (Exper. database match) = 3.85

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 259.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0272 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.62 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 131 @ 13 mm Hg deg C

VP (exp database): 1.73E-02 mm Hg (2.31E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 24.67

log Kow used: 3.85 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 106 mg/L (25 deg C)

Exper. Ref: ETZWEILER,F ET AL. (1995)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.568 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: 2.790E-004 atm-m3/mole (2.827E+001 Pa-m3/mole)

VP: 0.0272 mm Hg (source: MPBPVP)

WS: 24.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.85 (exp database)

Log Kaw used: -2.131 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.981

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4789

Biowin2 (Non-Linear Model) : 0.1303

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3946 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3975

Biowin6 (MITI Non-Linear Model): 0.2164

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6295

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): 2.31 Pa (0.0173 mm Hg)

Log Koa (Koawin est ): 5.981

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

Mackay model : 1.3E-006

Octanol/air (Koa) model: 2.35E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.7E-005

Mackay model : 0.000104

Octanol/air (Koa) model: 1.88E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 143.1806 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 150.0206 E-12 cm3/molecule-sec [Trans-isomer]

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

Half-Life = 0.856 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):

7.55E-005 (Junge-Pankow, Mackay avg)

1.88E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 666.7 L/kg (MCI method)

Log Koc: 2.824 (MCI method)

Koc : 1779 L/kg (Kow method)

Log Koc: 3.250 (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 = 2.207 (BCF = 161.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1566 days (HL = 1.434 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.523 (BCF = 333.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.523 (BAF = 333.6)

log Kow used: 3.85 (expkow database)

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: 29.15 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 22.67 percent

Total to Air: 6.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0377 0.459 1000

Water 14 900 1000

Soil 85.5 1.8e+003 1000

Sediment 0.515 8.1e+003 0

Persistence Time: 869 hr

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