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CAS Number: 70092-23-8


CHEM : 1-Hexen-3-one, 5-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

MOL FOR: C16 H26 O1

MOL WT : 234.39

------------------------------ 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) = 5.69

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

Boiling Pt (deg C): 297.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00176 (Modified Grain method)

VP (Pa, 25 deg C) : 0.235 (Modified Grain method)

Subcooled liquid VP: 0.00404 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.3956

log Kow used: 5.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.67865 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 : 4.23E-004 atm-m3/mole (4.29E+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: 1.372E-003 atm-m3/mole (1.390E+002 Pa-m3/mole)

VP: 0.00176 mm Hg (source: MPBPVP)

WS: 0.396 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.69 (KowWin est)

Log Kaw used: -1.762 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.452

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4589

Biowin2 (Non-Linear Model) : 0.0762

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4466 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3339 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2715

Biowin6 (MITI Non-Linear Model): 0.1041

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8489

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): 0.539 Pa (0.00404 mm Hg)

Log Koa (Koawin est ): 7.452

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

Mackay model : 5.57E-006

Octanol/air (Koa) model: 6.95E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000201

Mackay model : 0.000445

Octanol/air (Koa) model: 0.000556

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 151.8408 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 158.6808 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.845 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.809 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000323 (Junge-Pankow, Mackay avg)

0.000556 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3553 L/kg (MCI method)

Log Koc: 3.551 (MCI method)

Koc : 1.854E+004 L/kg (Kow method)

Log Koc: 4.268 (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 = 3.424 (BCF = 2652 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6934 days (HL = 4.936 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.238 (BCF = 1730)

Log BAF Arnot-Gobas method (upper trophic) = 3.427 (BAF = 2673)

log Kow used: 5.69 (estimated)

Volatilization from Water:

Henry LC: 0.000423 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.681 hours

Half-Life from Model Lake : 168.5 hours (7.022 days)

Removal In Wastewater Treatment:

Total removal: 90.42 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 88.93 percent

Total to Air: 0.74 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0355 0.46 1000

Water 10.8 900 1000

Soil 87.1 1.8e+003 1000

Sediment 2.14 8.1e+003 0

Persistence Time: 937 hr

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