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CAS Number: 847565-09-7

SMILES : CC1CCC(C(C1)C(=O)NCCc2ccccn2)C(C)C


MOL FOR: C18 H28 N2 O1

MOL WT : 288.44

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.33

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

Boiling Pt (deg C): 430.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 173.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.37E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 5.82E-006 (Modified Grain method)

Subcooled liquid VP: 1.49E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000199 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 57.59

log Kow used: 4.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 316.25 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 1.95E-011 atm-m3/mole (1.97E-006 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: 2.880E-010 atm-m3/mole (2.918E-005 Pa-m3/mole)

VP: 4.37E-008 mm Hg (source: MPBPVP)

WS: 57.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.33 (KowWin est)

Log Kaw used: -9.098 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.428

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7205

Biowin2 (Non-Linear Model) : 0.6326

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2185 (months )

Biowin4 (Primary Survey Model) : 3.5498 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0208

Biowin6 (MITI Non-Linear Model): 0.0133

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2145

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): 0.000199 Pa (1.49E-006 mm Hg)

Log Koa (Koawin est ): 13.428

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

Mackay model : 0.0151

Octanol/air (Koa) model: 6.58

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.353

Mackay model : 0.547

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.0558 E-12 cm3/molecule-sec

Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.286 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.45 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.012E+004 L/kg (MCI method)

Log Koc: 4.304 (MCI method)

Koc : 2958 L/kg (Kow method)

Log Koc: 3.471 (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 v3.01):

Log BCF from regression-based method = 2.522 (BCF = 333 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6421 days (HL = 0.228 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.970 (BCF = 93.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.970 (BAF = 93.37)

log Kow used: 4.33 (estimated)

Volatilization from Water:

Henry LC: 1.95E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.099E+007 hours (2.125E+006 days)

Half-Life from Model Lake : 5.563E+008 hours (2.318E+007 days)

Removal In Wastewater Treatment:

Total removal: 46.89 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 46.44 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 0.000141 6.57 1000

Water 7.2 1.44e+003 1000

Soil 81.8 2.88e+003 1000

Sediment 11 1.3e+004 0

Persistence Time: 3.21e+003 hr

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