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CAS Num: 016556-48-2

SMILES : O=C(C(C(CC(OC)=C1)(C)C)C1(C)C)C

CHEM : Ethanone, 1-(4-methoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)-

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 2.85

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

Boiling Pt (deg C): 258.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0149 (Modified Grain method)

VP (Pa, 25 deg C) : 1.99 (Modified Grain method)

Subcooled liquid VP: 0.0291 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 141.8

log Kow used: 2.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1707.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 2.29E-005 atm-m3/mole (2.32E+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: 2.908E-005 atm-m3/mole (2.946E+000 Pa-m3/mole)

VP: 0.0149 mm Hg (source: MPBPVP)

WS: 142 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.85 (KowWin est)

Log Kaw used: -3.029 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.879

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0610

Biowin2 (Non-Linear Model) : 0.0007

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2790 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2055 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3817

Biowin6 (MITI Non-Linear Model): 0.1456

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1130

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): 3.88 Pa (0.0291 mm Hg)

Log Koa (Koawin est ): 5.879

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

Mackay model : 7.73E-007

Octanol/air (Koa) model: 1.86E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.79E-005

Mackay model : 6.19E-005

Octanol/air (Koa) model: 1.49E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.9208 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.088 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec

Half-Life = 0.201 Days (at 7E11 mol/cm3)

Half-Life = 4.836 Hrs

Fraction sorbed to airborne particulates (phi):

4.49E-005 (Junge-Pankow, Mackay avg)

1.49E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 124.2 L/kg (MCI method)

Log Koc: 2.094 (MCI method)

Koc : 404.1 L/kg (Kow method)

Log Koc: 2.607 (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 = 1.549 (BCF = 35.41 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3215 days (HL = 0.4769 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.734 (BCF = 54.23)

Log BAF Arnot-Gobas method (upper trophic) = 1.734 (BAF = 54.23)

log Kow used: 2.85 (estimated)

Volatilization from Water:

Henry LC: 2.29E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 38.56 hours (1.607 days)

Half-Life from Model Lake : 542.2 hours (22.59 days)

Removal In Wastewater Treatment:

Total removal: 5.78 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.45 percent

Total to Air: 1.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0998 1.5 1000

Water 22.6 900 1000

Soil 77.1 1.8e+003 1000

Sediment 0.179 8.1e+003 0

Persistence Time: 856 hr

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