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CAS Num: 026651-96-7

SMILES : O=C(C=CC=C(CCC=C(C)C)C)CC

CHEM : 4,6,10-Dodecatrien-3-one, 7,11-dimethyl-

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ 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) = 4.92

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

Boiling Pt (deg C): 282.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 16.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00871 (Modified Grain method)

VP (Pa, 25 deg C) : 1.16 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.536

log Kow used: 4.92 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.8938 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 : 4.61E-004 atm-m3/mole (4.67E+001 Pa-m3/mole)

Group Method: 1.90E-005 atm-m3/mole (1.92E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 9.324E-004 atm-m3/mole (9.448E+001 Pa-m3/mole)

VP: 0.00871 mm Hg (source: MPBPVP)

WS: 2.54 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.92 (KowWin est)

Log Kaw used: -1.725 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.645

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6561

Biowin2 (Non-Linear Model) : 0.4075

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7207 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5278 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3907

Biowin6 (MITI Non-Linear Model): 0.2465

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0902

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): 1.16 Pa (0.00871 mm Hg)

Log Koa (Koawin est ): 6.645

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

Mackay model : 2.58E-006

Octanol/air (Koa) model: 1.08E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.33E-005

Mackay model : 0.000207

Octanol/air (Koa) model: 8.67E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 261.8365 E-12 cm3/molecule-sec

Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 29.412 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 77.222504 E-17 cm3/molecule-sec

Half-Life = 0.015 Days (at 7E11 mol/cm3)

Half-Life = 21.370 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00015 (Junge-Pankow, Mackay avg)

8.67E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1412 L/kg (MCI method)

Log Koc: 3.150 (MCI method)

Koc : 6952 L/kg (Kow method)

Log Koc: 3.842 (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 = 2.915 (BCF = 822.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7152 days (HL = 5.191 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.219 (BCF = 1657)

Log BAF Arnot-Gobas method (upper trophic) = 3.262 (BAF = 1827)

log Kow used: 4.92 (estimated)

Volatilization from Water:

Henry LC: 1.9E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 45.73 hours (1.905 days)

Half-Life from Model Lake : 619.3 hours (25.8 days)

Removal In Wastewater Treatment:

Total removal: 75.10 percent

Total biodegradation: 0.66 percent

Total sludge adsorption: 74.23 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0134 0.261 1000

Water 16.9 900 1000

Soil 81.8 1.8e+003 1000

Sediment 1.33 8.1e+003 0

Persistence Time: 1.03e+003 hr

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