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CAS Number: 74016-19-6

SMILES : CCCCCCCCC=CC1CCCC1(=O)

CHEM : 2-[(E)-dec-1-enyl]cyclopentan-1-one

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ 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) = 5.26

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

Boiling Pt (deg C): 314.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000744 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0992 (Modified Grain method)

Subcooled liquid VP: 0.00175 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.083

log Kow used: 5.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.1005 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 : 5.76E-004 atm-m3/mole (5.83E+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: 2.010E-004 atm-m3/mole (2.037E+001 Pa-m3/mole)

VP: 0.000744 mm Hg (source: MPBPVP)

WS: 1.08 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.26 (KowWin est)

Log Kaw used: -1.628 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.888

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7569

Biowin2 (Non-Linear Model) : 0.7759

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9836 (weeks )

Biowin4 (Primary Survey Model) : 3.7738 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5986

Biowin6 (MITI Non-Linear Model): 0.6462

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2388

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): 0.233 Pa (0.00175 mm Hg)

Log Koa (Koawin est ): 6.888

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

Mackay model : 1.29E-005

Octanol/air (Koa) model: 1.9E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000464

Mackay model : 0.00103

Octanol/air (Koa) model: 0.000152

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.3619 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 80.9619 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.585 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):

0.000746 (Junge-Pankow, Mackay avg)

0.000152 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3623 L/kg (MCI method)

Log Koc: 3.559 (MCI method)

Koc : 1.072E+004 L/kg (Kow method)

Log Koc: 4.030 (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 = 1.761 (BCF = 57.74 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2760 days (HL = 1.888 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.863 (BCF = 729.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.877 (BAF = 754)

log Kow used: 5.26 (estimated)

Volatilization from Water:

Henry LC: 0.000576 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.037 hours

Half-Life from Model Lake : 158.2 hours (6.591 days)

Removal In Wastewater Treatment:

Total removal: 85.18 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 82.06 percent

Total to Air: 2.42 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.209 1.32 1000

Water 17.2 360 1000

Soil 80.7 720 1000

Sediment 1.93 3.24e+003 0

Persistence Time: 416 hr

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