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CAS Number: 79-78-7


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

MOL FOR: C16 H24 O1

MOL WT : 232.37

------------------------------ 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) = 5.63

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

Boiling Pt (deg C): 305.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00273 (Modified Grain method)

VP (Pa, 25 deg C) : 0.364 (Modified Grain method)

MP (exp database): <25 deg C

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

Water Solubility at 25 deg C (mg/L): 0.4591

log Kow used: 5.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.41539 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 : 3.15E-004 atm-m3/mole (3.19E+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: 1.818E-003 atm-m3/mole (1.842E+002 Pa-m3/mole)

VP: 0.00273 mm Hg (source: MPBPVP)

WS: 0.459 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.63 (KowWin est)

Log Kaw used: -1.890 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.520

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4598

Biowin2 (Non-Linear Model) : 0.0782

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4511 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3368 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3953

Biowin6 (MITI Non-Linear Model): 0.1797

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7185

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): 0.364 Pa (0.00273 mm Hg)

Log Koa (Koawin est ): 7.520

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

Mackay model : 8.24E-006

Octanol/air (Koa) model: 8.13E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000298

Mackay model : 0.000659

Octanol/air (Koa) model: 0.00065

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 173.8829 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 180.7229 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.710 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.768749 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 45.337502 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.614 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000478 (Junge-Pankow, Mackay avg)

0.00065 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4224 L/kg (MCI method)

Log Koc: 3.626 (MCI method)

Koc : 1.717E+004 L/kg (Kow method)

Log Koc: 4.235 (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 = 3.382 (BCF = 2411 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7010 days (HL = 5.023 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.248 (BCF = 1770)

Log BAF Arnot-Gobas method (upper trophic) = 3.421 (BAF = 2634)

log Kow used: 5.63 (estimated)

Volatilization from Water:

Henry LC: 0.000315 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.389 hours

Half-Life from Model Lake : 175.7 hours (7.321 days)

Removal In Wastewater Treatment:

Total removal: 89.87 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 88.46 percent

Total to Air: 0.66 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0316 0.434 1000

Water 11 900 1000

Soil 86.3 1.8e+003 1000

Sediment 2.62 8.1e+003 0

Persistence Time: 964 hr

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