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CAS Number: 1119711-29-3
SMILES : CC1CCC(C(C1)C(=O)Nc2ccc(cc2)CC(=O)N)C(C)C
CHEM : (2S,5R)-N-[4-(2-amino-2-oxo-ethyl)phenyl]-2-isopropyl-5-methyl-cycloh
exanecarboxamide
MOL FOR: C19 H28 N2 O2
MOL WT : 316.45
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.71E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.28E-009 (Modified Grain method)
Subcooled liquid VP: 6.41E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.55E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.276
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.784 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.26E-012 atm-m3/mole (9.38E-007 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: 2.695E-012 atm-m3/mole (2.731E-007 Pa-m3/mole)
VP: 4.71E-011 mm Hg (source: MPBPVP)
WS: 7.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.67 (KowWin est)
Log Kaw used: -9.422 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.092
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0719
Biowin2 (Non-Linear Model) : 0.9887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3166 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7335 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0482
Biowin6 (MITI Non-Linear Model): 0.0147
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4494
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): 8.55E-007 Pa (6.41E-009 mm Hg)
Log Koa (Koawin est ): 13.092
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.51
Octanol/air (Koa) model: 3.03
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.6052 E-12 cm3/molecule-sec
Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.878 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4839 L/kg (MCI method)
Log Koc: 3.685 (MCI method)
Koc : 843.1 L/kg (Kow method)
Log Koc: 2.926 (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 = 2.086 (BCF = 121.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0623 days (HL = 0.08664 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.540 (BCF = 34.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.540 (BAF = 34.65)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 9.26E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.125E+008 hours (4.686E+006 days)
Half-Life from Model Lake : 1.227E+009 hours (5.112E+007 days)
Removal In Wastewater Treatment:
Total removal: 17.51 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.29 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 0.0126 5.76 1000
Water 11.2 900 1000
Soil 85.7 1.8e+003 1000
Sediment 3.12 8.1e+003 0
Persistence Time: 1.83e+003 hr