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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


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:


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

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