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CAS Number: 57233-03-1

SMILES : CC1CCC(C(C1)C(=O)Nc2ccc(cc2)OC)C(C)C

CHEM : N-(4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

MOL FOR: C18 H27 N1 O2

MOL WT : 289.42

------------------------------ 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) = 5.19

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

Boiling Pt (deg C): 425.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 163.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.48E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 9.97E-006 (Modified Grain method)

Subcooled liquid VP: 1.98E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000264 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.5185

log Kow used: 5.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.3364 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 2.06E-009 atm-m3/mole (2.09E-004 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: 5.494E-008 atm-m3/mole (5.567E-003 Pa-m3/mole)

VP: 7.48E-008 mm Hg (source: MPBPVP)

WS: 0.518 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.19 (KowWin est)

Log Kaw used: -7.075 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.265

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9518

Biowin2 (Non-Linear Model) : 0.9789

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4473 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7127 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2533

Biowin6 (MITI Non-Linear Model): 0.0551

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6613

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): 0.000264 Pa (1.98E-006 mm Hg)

Log Koa (Koawin est ): 12.265

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

Mackay model : 0.0114

Octanol/air (Koa) model: 0.452

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.291

Mackay model : 0.476

Octanol/air (Koa) model: 0.973

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.8562 E-12 cm3/molecule-sec

Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.303 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.384 (Junge-Pankow, Mackay avg)

0.973 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3866 L/kg (MCI method)

Log Koc: 3.587 (MCI method)

Koc : 6705 L/kg (Kow method)

Log Koc: 3.826 (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 = 3.094 (BCF = 1242 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4061 days (HL = 2.547 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.982 (BCF = 960.4)

Log BAF Arnot-Gobas method (upper trophic) = 3.004 (BAF = 1009)

log Kow used: 5.19 (estimated)

Volatilization from Water:

Henry LC: 2.06E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.835E+005 hours (2.015E+004 days)

Half-Life from Model Lake : 5.275E+006 hours (2.198E+005 days)

Removal In Wastewater Treatment:

Total removal: 82.88 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 82.17 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 0.0205 6.61 1000

Water 11.5 900 1000

Soil 86 1.8e+003 1000

Sediment 2.53 8.1e+003 0

Persistence Time: 1.79e+003 hr

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