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CAS Number: 2550-59-6

SMILES : C1CCCCC(=O)CCCCCC=CCCC1

CHEM : (7Z)-cyclohexadec-7-en-1-one

MOL FOR: C16 H28 O1

MOL WT : 236.40

------------------------------ 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) = 5.82

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

Boiling Pt (deg C): 341.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000238 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0317 (Modified Grain method)

Subcooled liquid VP: 0.000432 mm Hg (25 deg C, Mod-Grain method)

: 0.0576 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2997

log Kow used: 5.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 44.614 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.64E-004 atm-m3/mole (7.75E+001 Pa-m3/mole)

Group Method: 1.07E-004 atm-m3/mole (1.08E+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: 2.470E-004 atm-m3/mole (2.503E+001 Pa-m3/mole)

VP: 0.000238 mm Hg (source: MPBPVP)

WS: 0.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.82 (KowWin est)

Log Kaw used: -1.505 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.325

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6418

Biowin2 (Non-Linear Model) : 0.3098

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6543 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4844 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3954

Biowin6 (MITI Non-Linear Model): 0.4174

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2630

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): 0.0576 Pa (0.000432 mm Hg)

Log Koa (Koawin est ): 7.325

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

Mackay model : 5.21E-005

Octanol/air (Koa) model: 5.19E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00188

Mackay model : 0.00415

Octanol/air (Koa) model: 0.000415

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 79.2730 E-12 cm3/molecule-sec

Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.619 Hrs

Ozone Reaction:

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

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

0.00301 (Junge-Pankow, Mackay avg)

0.000415 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7022 L/kg (MCI method)

Log Koc: 3.846 (MCI method)

Koc : 2.187E+004 L/kg (Kow method)

Log Koc: 4.340 (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 = 3.508 (BCF = 3223 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9149 days (HL = 8.221 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.425 (BCF = 2663)

Log BAF Arnot-Gobas method (upper trophic) = 3.871 (BAF = 7438)

log Kow used: 5.82 (estimated)

Volatilization from Water:

Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 9.982 hours

Half-Life from Model Lake : 237.8 hours (9.909 days)

Removal In Wastewater Treatment:

Total removal: 91.24 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.32 percent

Total to Air: 0.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.057 0.965 1000

Water 12.7 900 1000

Soil 82.3 1.8e+003 1000

Sediment 4.99 8.1e+003 0

Persistence Time: 1.04e+003 hr

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