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CAS Num: 000123-69-3


CHEM : Oxacycloheptadec-8-en-2-one

MOL FOR: C16 H28 O2

MOL WT : 252.40

------------------------------ 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) = 5.37

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

Boiling Pt (deg C): 378.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 34.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.24E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00299 (Modified Grain method)

Subcooled liquid VP: 2.73E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00364 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.5925

log Kow used: 5.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15.74 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.70E-003 atm-m3/mole (2.74E+002 Pa-m3/mole)

Group Method: 3.01E-004 atm-m3/mole (3.05E+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: 1.256E-005 atm-m3/mole (1.272E+000 Pa-m3/mole)

VP: 2.24E-005 mm Hg (source: MPBPVP)

WS: 0.593 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.37 (KowWin est)

Log Kaw used: -0.957 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.327

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8016

Biowin2 (Non-Linear Model) : 0.9708

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7816 (weeks )

Biowin4 (Primary Survey Model) : 3.7125 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5738

Biowin6 (MITI Non-Linear Model): 0.6936

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6993

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): 0.00364 Pa (2.73E-005 mm Hg)

Log Koa (Koawin est ): 6.327

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

Mackay model : 0.000824

Octanol/air (Koa) model: 5.21E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0289

Mackay model : 0.0619

Octanol/air (Koa) model: 4.17E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.6093 E-12 cm3/molecule-sec

Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.744 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):

0.0454 (Junge-Pankow, Mackay avg)

4.17E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8694 L/kg (MCI method)

Log Koc: 3.939 (MCI method)

Koc : 6758 L/kg (Kow method)

Log Koc: 3.830 (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 = 3.212 (BCF = 1628 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1553 days (HL = 1.43 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.747 (BCF = 559.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.758 (BAF = 573.2)

log Kow used: 5.37 (estimated)

Volatilization from Water:

Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.711 hours

Half-Life from Model Lake : 184.6 hours (7.692 days)

Removal In Wastewater Treatment:

Total removal: 86.72 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 84.90 percent

Total to Air: 1.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.139 0.986 1000

Water 17.4 360 1000

Soil 77.9 720 1000

Sediment 4.5 3.24e+003 0

Persistence Time: 442 hr

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