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CAS Number: 146955-45-5


CHEM : (Z)-tetradec-7-en-2-one

MOL FOR: C14 H26 O1

MOL WT : 210.36

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 4.95

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

Boiling Pt (deg C): 281.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00882 (Modified Grain method)

VP (Pa, 25 deg C) : 1.18 (Modified Grain method)

Subcooled liquid VP: 0.0092 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.283

log Kow used: 4.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.6542 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.84E-004 atm-m3/mole (9.97E+001 Pa-m3/mole)

Group Method: 4.66E-004 atm-m3/mole (4.72E+001 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: 1.069E-003 atm-m3/mole (1.083E+002 Pa-m3/mole)

VP: 0.00882 mm Hg (source: MPBPVP)

WS: 2.28 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.95 (KowWin est)

Log Kaw used: -1.395 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.345

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7627

Biowin2 (Non-Linear Model) : 0.8041

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0102 (weeks )

Biowin4 (Primary Survey Model) : 3.7911 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6620

Biowin6 (MITI Non-Linear Model): 0.7769

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0542

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): 1.23 Pa (0.0092 mm Hg)

Log Koa (Koawin est ): 6.345

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

Mackay model : 2.45E-006

Octanol/air (Koa) model: 5.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.83E-005

Mackay model : 0.000196

Octanol/air (Koa) model: 4.35E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 71.1099 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 78.7099 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000142 (Junge-Pankow, Mackay avg)

4.35E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1822 L/kg (MCI method)

Log Koc: 3.261 (MCI method)

Koc : 7223 L/kg (Kow method)

Log Koc: 3.859 (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 v3.01):

Log BCF from regression-based method = 1.560 (BCF = 36.32 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2051 days (HL = 1.604 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.790 (BCF = 616.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.795 (BAF = 624)

log Kow used: 4.95 (estimated)

Volatilization from Water:

Henry LC: 0.000466 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.302 hours

Half-Life from Model Lake : 157.6 hours (6.568 days)

Removal In Wastewater Treatment:

Total removal: 77.68 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 73.37 percent

Total to Air: 3.68 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.216 1.33 1000

Water 18 360 1000

Soil 80.7 720 1000

Sediment 1.08 3.24e+003 0

Persistence Time: 408 hr

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