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CAS Number: 65215-54-5
SMILES : n2c1ccccc1n(c2)CCCN5CCN(C(c3ccccc3)c4ccccc4)CC5
CHEM :
MOL FOR: C27 H30 N4
MOL WT : 410.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 584.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.51E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.68E-011 (Modified Grain method)
Subcooled liquid VP: 1.92E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.56E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.763
log Kow used: 4.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.526 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-014 atm-m3/mole (1.31E-009 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: 1.995E-013 atm-m3/mole (2.021E-008 Pa-m3/mole)
VP: 6.51E-013 mm Hg (source: MPBPVP)
WS: 1.76 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.90 (KowWin est)
Log Kaw used: -12.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.178
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3977
Biowin2 (Non-Linear Model) : 0.0249
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8263 (months )
Biowin4 (Primary Survey Model) : 2.6892 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3383
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6777
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): 2.56E-008 Pa (1.92E-010 mm Hg)
Log Koa (Koawin est ): 17.178
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 117
Octanol/air (Koa) model: 3.7E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 251.2759 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.511 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.568E+006 L/kg (MCI method)
Log Koc: 6.746 (MCI method)
Koc : 8001 L/kg (Kow method)
Log Koc: 3.903 (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 = 2.898 (BCF = 790.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3001 days (HL = 0.05011 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.340 (BCF = 21.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.340 (BAF = 21.89)
log Kow used: 4.90 (estimated)
Volatilization from Water:
Henry LC: 1.29E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.196E+010 hours (3.832E+009 days)
Half-Life from Model Lake : 1.003E+012 hours (4.18E+010 days)
Removal In Wastewater Treatment:
Total removal: 74.28 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.63 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 0.000218 1.02 1000
Water 1.19 1.44e+003 1000
Soil 42.1 2.88e+003 1000
Sediment 56.7 1.3e+004 0
Persistence Time: 6.17e+003 hr