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CAS Number: 53263-56-2



MOL FOR: C8 H12 O2

MOL WT : 140.18

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.16

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

Boiling Pt (deg C): 262.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 58.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000732 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0976 (Modified Grain method)

Subcooled liquid VP: 0.00149 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1198

log Kow used: 2.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 40.748 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

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

Bond Method : 6.17E-005 atm-m3/mole (6.25E+000 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: 1.127E-007 atm-m3/mole (1.142E-002 Pa-m3/mole)

VP: 0.000732 mm Hg (source: MPBPVP)

WS: 1.2E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.16 (KowWin est)

Log Kaw used: -2.598 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.758

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6624

Biowin2 (Non-Linear Model) : 0.4899

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8148 (weeks )

Biowin4 (Primary Survey Model) : 3.5993 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6625

Biowin6 (MITI Non-Linear Model): 0.7330

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1160

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): 0.199 Pa (0.00149 mm Hg)

Log Koa (Koawin est ): 4.758

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

Mackay model : 1.51E-005

Octanol/air (Koa) model: 1.41E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000545

Mackay model : 0.00121

Octanol/air (Koa) model: 1.12E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 102.6681 E-12 cm3/molecule-sec

Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.250 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):

0.000876 (Junge-Pankow, Mackay avg)

1.12E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.966 L/kg (MCI method)

Log Koc: 0.472 (MCI method)

Koc : 80.17 L/kg (Kow method)

Log Koc: 1.904 (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 = 1.092 (BCF = 12.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9414 days (HL = 0.1144 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.039 (BCF = 10.95)

Log BAF Arnot-Gobas method (upper trophic) = 1.039 (BAF = 10.95)

log Kow used: 2.16 (estimated)

Volatilization from Water:

Henry LC: 6.17E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 12.44 hours

Half-Life from Model Lake : 235 hours (9.792 days)

Removal In Wastewater Treatment:

Total removal: 5.51 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.27 percent

Total to Air: 3.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.408 1.5 1000

Water 47.4 360 1000

Soil 52.1 720 1000

Sediment 0.0927 3.24e+003 0

Persistence Time: 262 hr

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