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CAS Number: 3321-66-2


CHEM : kessane

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) = 4.57

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

Boiling Pt (deg C): 262.79 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0117 (Modified Grain method)

VP (Pa, 25 deg C) : 1.56 (Modified Grain method)

Subcooled liquid VP: 0.023 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4.169

log Kow used: 4.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.601 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)

Group Method: 1.47E-004 atm-m3/mole (1.49E+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: 8.211E-004 atm-m3/mole (8.320E+001 Pa-m3/mole)

VP: 0.0117 mm Hg (source: MPBPVP)

WS: 4.17 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.57 (KowWin est)

Log Kaw used: -1.820 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.390

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0735

Biowin2 (Non-Linear Model) : 0.0009

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2748 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2103 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3373

Biowin6 (MITI Non-Linear Model): 0.0787

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8502

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): 3.07 Pa (0.023 mm Hg)

Log Koa (Koawin est ): 6.390

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

Mackay model : 9.78E-007

Octanol/air (Koa) model: 6.03E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.53E-005

Mackay model : 7.83E-005

Octanol/air (Koa) model: 4.82E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.2869 E-12 cm3/molecule-sec

Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.102 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.68E-005 (Junge-Pankow, Mackay avg)

4.82E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3962 L/kg (MCI method)

Log Koc: 3.598 (MCI method)

Koc : 2303 L/kg (Kow method)

Log Koc: 3.362 (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 = 2.683 (BCF = 482.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8374 days (HL = 6.877 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.203 (BCF = 1596)

Log BAF Arnot-Gobas method (upper trophic) = 3.234 (BAF = 1716)

log Kow used: 4.57 (estimated)

Volatilization from Water:

Henry LC: 0.00037 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.881 hours

Half-Life from Model Lake : 167.4 hours (6.974 days)

Removal In Wastewater Treatment:

Total removal: 63.14 percent

Total biodegradation: 0.51 percent

Total sludge adsorption: 56.99 percent

Total to Air: 5.64 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.552 8.21 1000

Water 10.7 900 1000

Soil 86.3 1.8e+003 1000

Sediment 2.44 8.1e+003 0

Persistence Time: 956 hr

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