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CAS Number: 77822-41-4

SMILES : Cc1ccc(o1)C(C)(C)CC=CC(=O)C

CHEM :

MOL FOR: C13 H18 O2

MOL WT : 206.29

------------------------------ 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) = 3.81

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

Boiling Pt (deg C): 273.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 62.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00353 (Modified Grain method)

VP (Pa, 25 deg C) : 0.471 (Modified Grain method)

Subcooled liquid VP: 0.00788 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 22.74

log Kow used: 3.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.471 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 : 8.52E-006 atm-m3/mole (8.63E-001 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: 4.214E-005 atm-m3/mole (4.269E+000 Pa-m3/mole)

VP: 0.00353 mm Hg (source: MPBPVP)

WS: 22.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.81 (KowWin est)

Log Kaw used: -3.458 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.268

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5269

Biowin2 (Non-Linear Model) : 0.1795

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4339 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3059 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4047

Biowin6 (MITI Non-Linear Model): 0.2488

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8124

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): 1.05 Pa (0.00788 mm Hg)

Log Koa (Koawin est ): 7.268

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

Mackay model : 2.86E-006

Octanol/air (Koa) model: 4.55E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000103

Mackay model : 0.000228

Octanol/air (Koa) model: 0.000364

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 179.3210 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 186.1610 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]

Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000166 (Junge-Pankow, Mackay avg)

0.000364 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1191 L/kg (MCI method)

Log Koc: 3.076 (MCI method)

Koc : 1691 L/kg (Kow method)

Log Koc: 3.228 (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 = 2.179 (BCF = 151.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1505 days (HL = 0.7072 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.316 (BCF = 207.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.316 (BAF = 207.2)

log Kow used: 3.81 (estimated)

Volatilization from Water:

Henry LC: 8.52E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 100.2 hours (4.174 days)

Half-Life from Model Lake : 1213 hours (50.55 days)

Removal In Wastewater Treatment:

Total removal: 22.53 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 21.90 percent

Total to Air: 0.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0635 1.33 1000

Water 17.7 900 1000

Soil 81.1 1.8e+003 1000

Sediment 1.17 8.1e+003 0

Persistence Time: 1.04e+003 hr

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