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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