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CAS Number: 68043-00-5

SMILES : O=C1C(CC=CCC)=C(C)CC1

CHEM :

MOL FOR: C11 H16 O1

MOL WT : 164.25

------------------------------ 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) = 3.55

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

Boiling Pt (deg C): 256.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 40.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0212 (Modified Grain method)

VP (Pa, 25 deg C) : 2.83 (Modified Grain method)

BP (exp database): 258 deg C

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 v1.42):

Water Solubility at 25 deg C (mg/L): 60.54

log Kow used: 3.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 54.753 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.21E-004 atm-m3/mole (1.23E+001 Pa-m3/mole)

Group Method: 2.18E-005 atm-m3/mole (2.21E+000 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: 7.568E-005 atm-m3/mole (7.668E+000 Pa-m3/mole)

VP: 0.0212 mm Hg (source: MPBPVP)

WS: 60.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.55 (KowWin est)

Log Kaw used: -2.306 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.856

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7846

Biowin2 (Non-Linear Model) : 0.8877

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1121 (weeks )

Biowin4 (Primary Survey Model) : 3.8576 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4927

Biowin6 (MITI Non-Linear Model): 0.5113

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3678

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 ): 5.856

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

Mackay model : 7.73E-007

Octanol/air (Koa) model: 1.76E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.79E-005

Mackay model : 6.19E-005

Octanol/air (Koa) model: 1.41E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 160.4540 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 168.0540 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.764 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 61.059372 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 68.059372 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.450 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.404 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

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

1.41E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 295.1 L/kg (MCI method)

Log Koc: 2.470 (MCI method)

Koc : 1214 L/kg (Kow method)

Log Koc: 3.084 (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 = 2.011 (BCF = 102.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0836 days (HL = 0.8249 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.257 (BCF = 180.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.257 (BAF = 180.5)

log Kow used: 3.55 (estimated)

Volatilization from Water:

Henry LC: 2.18E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 35.73 hours (1.489 days)

Half-Life from Model Lake : 497.2 hours (20.72 days)

Removal In Wastewater Treatment:

Total removal: 15.17 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.95 percent

Total to Air: 1.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0415 0.352 1000

Water 25 360 1000

Soil 74.6 720 1000

Sediment 0.321 3.24e+003 0

Persistence Time: 440 hr

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