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CAS Number: 63429-28-7

SMILES : CCC(=O)C=CC1=C(CCCC1(C)C)C

CHEM : (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ 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) = 4.91

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

Boiling Pt (deg C): 279.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 62.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00449 (Modified Grain method)

VP (Pa, 25 deg C) : 0.599 (Modified Grain method)

Subcooled liquid VP: 0.0101 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.579

log Kow used: 4.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.6643 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 : 2.31E-004 atm-m3/mole (2.34E+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: 4.727E-004 atm-m3/mole (4.789E+001 Pa-m3/mole)

VP: 0.00449 mm Hg (source: MPBPVP)

WS: 2.58 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.91 (KowWin est)

Log Kaw used: -2.025 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.935

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4722

Biowin2 (Non-Linear Model) : 0.1094

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4063

Biowin6 (MITI Non-Linear Model): 0.2840

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6894

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): 1.35 Pa (0.0101 mm Hg)

Log Koa (Koawin est ): 6.935

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

Mackay model : 2.23E-006

Octanol/air (Koa) model: 2.11E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.05E-005

Mackay model : 0.000178

Octanol/air (Koa) model: 0.000169

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 239.6764 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.536 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec

Half-Life = 0.033 Days (at 7E11 mol/cm3)

Half-Life = 48.221 Min

Fraction sorbed to airborne particulates (phi):

0.000129 (Junge-Pankow, Mackay avg)

0.000169 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1272 L/kg (MCI method)

Log Koc: 3.104 (MCI method)

Koc : 6864 L/kg (Kow method)

Log Koc: 3.837 (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 = 2.910 (BCF = 812.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4569 days (HL = 2.863 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.010 (BCF = 1023)

Log BAF Arnot-Gobas method (upper trophic) = 3.024 (BAF = 1057)

log Kow used: 4.91 (estimated)

Volatilization from Water:

Henry LC: 0.000231 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.106 hours

Half-Life from Model Lake : 176.2 hours (7.34 days)

Removal In Wastewater Treatment:

Total removal: 75.64 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 72.82 percent

Total to Air: 2.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.036 0.459 1000

Water 12.6 900 1000

Soil 86.5 1.8e+003 1000

Sediment 0.889 8.1e+003 0

Persistence Time: 906 hr

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