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CAS Number: 5516-85-8
SMILES : CN1CCC2(C1Nc3ccccc32)C45CCN(C4N(c6ccccc56)C)C
CHEM :
MOL FOR: C23 H28 N4
MOL WT : 360.51
------------------------------ 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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.3E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.39E-007 (Modified Grain method)
Subcooled liquid VP: 2.09E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.78E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 450.8
log Kow used: 2.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 139.01 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-011 atm-m3/mole (1.30E-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: 3.472E-012 atm-m3/mole (3.518E-007 Pa-m3/mole)
VP: 3.3E-009 mm Hg (source: MPBPVP)
WS: 451 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -9.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6415
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0789 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.0484 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4665
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.7381
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): 2.79E-005 Pa (2.09E-007 mm Hg)
Log Koa (Koawin est ): 11.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.108
Octanol/air (Koa) model: 0.128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.795
Mackay model : 0.896
Octanol/air (Koa) model: 0.911
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 520.3472 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.800 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.846 (Junge-Pankow, Mackay avg)
0.911 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.981E+004 L/kg (MCI method)
Log Koc: 4.474 (MCI method)
Koc : 108.5 L/kg (Kow method)
Log Koc: 2.035 (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 = 1.276 (BCF = 18.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5305 days (HL = 0.02948 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.899 (BCF = 7.924)
Log BAF Arnot-Gobas method (upper trophic) = 0.899 (BAF = 7.924)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 1.29E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.618E+007 hours (3.591E+006 days)
Half-Life from Model Lake : 9.401E+008 hours (3.917E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.84 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 0.000122 0.493 1000
Water 3.17 4.32e+003 1000
Soil 85.5 8.64e+003 1000
Sediment 11.3 3.89e+004 0
Persistence Time: 8.98e+003 hr