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CAS Number: 68973-20-6


CHEM : 3,5-Undecadien-2-one

MOL FOR: C11 H18 O1

MOL WT : 166.27

------------------------------ 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) = 3.55

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

Boiling Pt (deg C): 235.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.092 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.3 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 59.24

log Kow used: 3.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21.446 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 : 1.61E-004 atm-m3/mole (1.63E+001 Pa-m3/mole)

Group Method: 2.81E-005 atm-m3/mole (2.85E+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: 3.398E-004 atm-m3/mole (3.443E+001 Pa-m3/mole)

VP: 0.092 mm Hg (source: MPBPVP)

WS: 59.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.55 (KowWin est)

Log Kaw used: -2.182 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.732

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7837

Biowin2 (Non-Linear Model) : 0.8848

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1076 (weeks )

Biowin4 (Primary Survey Model) : 3.8547 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5585

Biowin6 (MITI Non-Linear Model): 0.6059

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2228

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 11.7 Pa (0.0877 mm Hg)

Log Koa (Koawin est ): 5.732

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

Mackay model : 2.57E-007

Octanol/air (Koa) model: 1.32E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.27E-006

Mackay model : 2.05E-005

Octanol/air (Koa) model: 1.06E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 133.1930 E-12 cm3/molecule-sec

Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.964 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.215500 E-17 cm3/molecule-sec

Half-Life = 0.081 Days (at 7E11 mol/cm3)

Half-Life = 1.935 Hrs

Fraction sorbed to airborne particulates (phi):

1.49E-005 (Junge-Pankow, Mackay avg)

1.06E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 301.1 L/kg (MCI method)

Log Koc: 2.479 (MCI method)

Koc : 1214 L/kg (Kow method)

Log Koc: 3.084 (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 = 2.011 (BCF = 102.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0352 days (HL = 0.9221 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.281 (BCF = 191)

Log BAF Arnot-Gobas method (upper trophic) = 2.281 (BAF = 191)

log Kow used: 3.55 (estimated)

Volatilization from Water:

Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 28.18 hours (1.174 days)

Half-Life from Model Lake : 415.6 hours (17.32 days)

Removal In Wastewater Treatment:

Total removal: 15.44 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.93 percent

Total to Air: 1.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.116 0.966 1000

Water 24.7 360 1000

Soil 74.9 720 1000

Sediment 0.323 3.24e+003 0

Persistence Time: 438 hr

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