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CAS Number: 8024-27-9

SMILES : CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O

CHEM : 2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-ol

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.54

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

Boiling Pt (deg C): 275.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 50.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000385 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0514 (Modified Grain method)

Subcooled liquid VP: 0.000662 mm Hg (25 deg C, Mod-Grain method)

: 0.0882 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.99

log Kow used: 5.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.501 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.11E-005 atm-m3/mole (4.16E+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: 5.661E-005 atm-m3/mole (5.736E+000 Pa-m3/mole)

VP: 0.000385 mm Hg (source: MPBPVP)

WS: 1.99 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.54 (KowWin est)

Log Kaw used: -2.775 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.315

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2738

Biowin2 (Non-Linear Model) : 0.0267

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2200 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3025

Biowin6 (MITI Non-Linear Model): 0.0813

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7994

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): 0.0883 Pa (0.000662 mm Hg)

Log Koa (Koawin est ): 8.315

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

Mackay model : 3.4E-005

Octanol/air (Koa) model: 5.07E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00123

Mackay model : 0.00271

Octanol/air (Koa) model: 0.00404

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 97.5042 E-12 cm3/molecule-sec

Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.316 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec

Half-Life = 0.833 Days (at 7E11 mol/cm3)

Half-Life = 20.003 Hrs

Fraction sorbed to airborne particulates (phi):

0.00197 (Junge-Pankow, Mackay avg)

0.00404 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1090 L/kg (MCI method)

Log Koc: 3.038 (MCI method)

Koc : 3784 L/kg (Kow method)

Log Koc: 3.578 (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 = 3.326 (BCF = 2116 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7886 days (HL = 6.147 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.328 (BCF = 2127)

Log BAF Arnot-Gobas method (upper trophic) = 3.525 (BAF = 3351)

log Kow used: 5.54 (estimated)

Volatilization from Water:

Henry LC: 4.11E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 22.76 hours

Half-Life from Model Lake : 373.4 hours (15.56 days)

Removal In Wastewater Treatment:

Total removal: 88.79 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 87.92 percent

Total to Air: 0.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.129 2.33 1000

Water 16.1 900 1000

Soil 82.9 1.8e+003 1000

Sediment 0.958 8.1e+003 0

Persistence Time: 999 hr

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