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CAS Number: 632-99-5
SMILES : Cc1cc(ccc1N)C(=C2C=CC(N(CL)(H)(H)(H))C=C2)c3ccc(N)cc3
CHEM : Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)m
ethyl]-2-methyl-, monohydrochloride
MOL FOR: C20 H22 CL1 N3
MOL WT : 339.87
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 635.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 275.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-012 (Modified Grain method)
Subcooled liquid VP: 8.64E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1035
log Kow used: 0.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0508 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.11E-022 atm-m3/mole (2.14E-017 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: 6.395E-018 atm-m3/mole (6.479E-013 Pa-m3/mole)
VP: 1.48E-014 mm Hg (source: MPBPVP)
WS: 1.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.98 (KowWin est)
Log Kaw used: -20.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.044
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1729
Biowin2 (Non-Linear Model) : 0.0063
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1033 (months )
Biowin4 (Primary Survey Model) : 3.0721 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4874
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4517
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): 1.15E-009 Pa (8.64E-012 mm Hg)
Log Koa (Koawin est ): 21.044
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.6E+003
Octanol/air (Koa) model: 2.72E+008
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 = 453.9680 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.964 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 759.297485 E-17 cm3/molecule-sec
Half-Life = 0.002 Days (at 7E11 mol/cm3)
Half-Life = 2.173 Min
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 : 2.391E+005 L/kg (MCI method)
Log Koc: 5.379 (MCI method)
Koc : 25.24 L/kg (Kow method)
Log Koc: 1.402 (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) = -1.1769 days (HL = 0.06655 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.209 (BCF = 1.619)
Log BAF Arnot-Gobas method (upper trophic) = 0.209 (BAF = 1.619)
log Kow used: 0.98 (estimated)
Volatilization from Water:
Henry LC: 2.11E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.115E+018 hours (2.131E+017 days)
Half-Life from Model Lake : 5.581E+019 hours (2.325E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 1.2e-010 0.034 1000
Water 3.02 1.44e+003 1000
Soil 54.4 2.88e+003 1000
Sediment 42.5 1.3e+004 0
Persistence Time: 4.83e+003 hr