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CAS Number: 847565-09-7
SMILES : CC1CCC(C(C1)C(=O)NCCc2ccccn2)C(C)C
CHEM :
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:
Amides
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