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CAS Number: 72008-46-9



MOL FOR: C13 H20 O2

MOL WT : 208.30

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.59

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

Boiling Pt (deg C): 302.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 88.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000789 (Modified Grain method)

VP (Pa, 25 deg C) : 0.105 (Modified Grain method)

Subcooled liquid VP: 0.00318 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 244

log Kow used: 2.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 255.61 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 9.27E-008 atm-m3/mole (9.39E-003 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: 8.863E-007 atm-m3/mole (8.980E-002 Pa-m3/mole)

VP: 0.000789 mm Hg (source: MPBPVP)

WS: 244 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.59 (KowWin est)

Log Kaw used: -5.421 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.011

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4781

Biowin2 (Non-Linear Model) : 0.0705

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4818 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3493 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5355

Biowin6 (MITI Non-Linear Model): 0.4970

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7883

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): 0.424 Pa (0.00318 mm Hg)

Log Koa (Koawin est ): 8.011

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

Mackay model : 7.08E-006

Octanol/air (Koa) model: 2.52E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000256

Mackay model : 0.000566

Octanol/air (Koa) model: 0.00201

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 109.4188 E-12 cm3/molecule-sec

Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.173 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.000411 (Junge-Pankow, Mackay avg)

0.00201 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 81.1 L/kg (MCI method)

Log Koc: 1.909 (MCI method)

Koc : 560.9 L/kg (Kow method)

Log Koc: 2.749 (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 = 1.375 (BCF = 23.72 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7128 days (HL = 0.1937 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.421 (BCF = 26.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.421 (BAF = 26.34)

log Kow used: 2.59 (estimated)

Volatilization from Water:

Henry LC: 9.27E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9117 hours (379.9 days)

Half-Life from Model Lake : 9.958E+004 hours (4149 days)

Removal In Wastewater Treatment:

Total removal: 3.38 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.27 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0719 1.44 1000

Water 25.3 900 1000

Soil 74.5 1.8e+003 1000

Sediment 0.147 8.1e+003 0

Persistence Time: 919 hr

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