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CAS Number: 97404-02-9
SMILES : Cn1ccn(CL)(c1N=Nc2ccc(cc2)N)C
CHEM :
MOL FOR: C11 H14 CL1 N5
MOL WT : 251.72
------------------------------ 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) = -2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 419.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.81E-005 (Modified Grain method)
Subcooled liquid VP: 2.72E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000363 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-015 atm-m3/mole (1.67E-010 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: 4.504E-014 atm-m3/mole (4.564E-009 Pa-m3/mole)
VP: 1.36E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.52 (KowWin est)
Log Kaw used: -13.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.651
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1521
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2076 (months )
Biowin4 (Primary Survey Model) : 3.3234 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1902
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1735
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): 0.000363 Pa (2.72E-006 mm Hg)
Log Koa (Koawin est ): 10.651
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00827
Octanol/air (Koa) model: 0.011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.23
Mackay model : 0.398
Octanol/air (Koa) model: 0.468
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.1960 E-12 cm3/molecule-sec
Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.910 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.314 (Junge-Pankow, Mackay avg)
0.468 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 994.2 L/kg (MCI method)
Log Koc: 2.997 (MCI method)
Koc : 2.183 L/kg (Kow method)
Log Koc: 0.339 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5851 days (HL = 0.026 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.52 (estimated)
Volatilization from Water:
Henry LC: 1.65E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.63E+011 hours (2.346E+010 days)
Half-Life from Model Lake : 6.142E+012 hours (2.559E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.09e-008 3.82 1000
Water 9.43 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.607 1.3e+004 0
Persistence Time: 2.8e+003 hr