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CAS Num: 023696-85-7

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

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

MOL FOR: C13 H18 O1

MOL WT : 190.29

------------------------------ 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) = 4.21

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

Boiling Pt (deg C): 265.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0112 (Modified Grain method)

VP (Pa, 25 deg C) : 1.49 (Modified Grain method)

Subcooled liquid VP: 0.0205 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 12.48

log Kow used: 4.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.117 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 : 8.15E-005 atm-m3/mole (8.26E+000 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: 2.247E-004 atm-m3/mole (2.277E+001 Pa-m3/mole)

VP: 0.0112 mm Hg (source: MPBPVP)

WS: 12.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.21 (KowWin est)

Log Kaw used: -2.477 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.687

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4799

Biowin2 (Non-Linear Model) : 0.1336

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5441 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3975 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3775

Biowin6 (MITI Non-Linear Model): 0.2130

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6224

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): 2.73 Pa (0.0205 mm Hg)

Log Koa (Koawin est ): 6.687

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

Mackay model : 1.1E-006

Octanol/air (Koa) model: 1.19E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.96E-005

Mackay model : 8.78E-005

Octanol/air (Koa) model: 9.55E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 112.4954 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 115.1554 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.141 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 34.791248 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.791 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.778 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

6.37E-005 (Junge-Pankow, Mackay avg)

9.55E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 712.1 L/kg (MCI method)

Log Koc: 2.853 (MCI method)

Koc : 2814 L/kg (Kow method)

Log Koc: 3.449 (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 = 2.444 (BCF = 277.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2620 days (HL = 1.828 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.722 (BCF = 526.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.723 (BAF = 528.2)

log Kow used: 4.21 (estimated)

Volatilization from Water:

Henry LC: 8.15E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 11.32 hours

Half-Life from Model Lake : 239.1 hours (9.964 days)

Removal In Wastewater Treatment:

Total removal: 42.29 percent

Total biodegradation: 0.39 percent

Total sludge adsorption: 39.51 percent

Total to Air: 2.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0393 0.587 1000

Water 15.3 900 1000

Soil 84.1 1.8e+003 1000

Sediment 0.601 8.1e+003 0

Persistence Time: 941 hr

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