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CAS Num: 023267-57-4


CHEM : 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-

MOL FOR: C13 H20 O2

MOL WT : 208.30

------------------------------ 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) = 2.93

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

Boiling Pt (deg C): 262.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0105 (Modified Grain method)

VP (Pa, 25 deg C) : 1.4 (Modified Grain method)

Subcooled liquid VP: 0.0238 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 123.6

log Kow used: 2.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 163.68 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 2.70E-008 atm-m3/mole (2.73E-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: 2.328E-005 atm-m3/mole (2.359E+000 Pa-m3/mole)

VP: 0.0105 mm Hg (source: MPBPVP)

WS: 124 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.93 (KowWin est)

Log Kaw used: -5.957 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.887

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2439

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0713 (months )

Biowin4 (Primary Survey Model) : 3.0549 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4877

Biowin6 (MITI Non-Linear Model): 0.3273

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.6411

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): 3.17 Pa (0.0238 mm Hg)

Log Koa (Koawin est ): 8.887

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

Mackay model : 9.45E-007

Octanol/air (Koa) model: 0.000189

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.41E-005

Mackay model : 7.56E-005

Octanol/air (Koa) model: 0.0149

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 58.5195 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 65.3595 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.193 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.964 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.236250 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.851 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.425 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

5.49E-005 (Junge-Pankow, Mackay avg)

0.0149 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 144.6 L/kg (MCI method)

Log Koc: 2.160 (MCI method)

Koc : 447.5 L/kg (Kow method)

Log Koc: 2.651 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Ka (acid-catalyzed) at 25 deg C : 1.006E+010 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 2.357E+009 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 0.001 seconds [cis-isomer]

Ka Half-Life at pH 7: 0.003 seconds [trans-isomer]

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.603 (BCF = 40.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1533 days (HL = 0.7026 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.841 (BCF = 69.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.841 (BAF = 69.36)

log Kow used: 2.93 (estimated)

Volatilization from Water:

Henry LC: 2.7E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.13E+004 hours (1304 days)

Half-Life from Model Lake : 3.416E+005 hours (1.423E+004 days)

Removal In Wastewater Treatment:

Total removal: 5.14 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.02 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0741 4.23 1000

Water 17.3 1.44e+003 1000

Soil 82.5 2.88e+003 1000

Sediment 0.162 1.3e+004 0

Persistence Time: 1.71e+003 hr

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