This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 548-62-9
SMILES : CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)=N(CL)(C)C)c3ccc(cc3)N(C)C
CHEM : C.I. Basic Violet 3
MOL FOR: C25 H30 CL1 N3
MOL WT : 407.99
------------------------------ 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) = 0.98
Log Kow (Exper. database match) = 0.51
Exper. Ref: TSAI,RS ET AL. (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 631.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.36E-011 (Modified Grain method)
MP (exp database): 215 dec deg C
Subcooled liquid VP: 1.07E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.43E-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): 1002
log Kow used: 0.51 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4000 mg/L (25 deg C)
Exper. Ref: GREEN,FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.014979 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.06E-016 atm-m3/mole (3.10E-011 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: 5.465E-017 atm-m3/mole (5.537E-012 Pa-m3/mole)
VP: 1.02E-013 mm Hg (source: MPBPVP)
WS: 1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.51 (exp database)
Log Kaw used: -13.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1428
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7880 (months )
Biowin4 (Primary Survey Model) : 2.6831 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5876
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.2863
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): 1.43E-009 Pa (1.07E-011 mm Hg)
Log Koa (Koawin est ): 14.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E+003
Octanol/air (Koa) model: 63.5
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 = 443.3788 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.369 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.127 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 : 6.711E+005 L/kg (MCI method)
Log Koc: 5.827 (MCI method)
Koc : 11.94 L/kg (Kow method)
Log Koc: 1.077 (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) = -0.8508 days (HL = 0.141 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.074 (BCF = 1.186)
Log BAF Arnot-Gobas method (upper trophic) = 0.074 (BAF = 1.186)
log Kow used: 0.51 (expkow database)
Volatilization from Water:
Henry LC: 3.06E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.865E+012 hours (1.61E+011 days)
Half-Life from Model Lake : 4.216E+013 hours (1.757E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 2.23e-005 0.167 1000
Water 1.91 1.44e+003 1000
Soil 46.9 2.88e+003 1000
Sediment 51.2 1.3e+004 0
Persistence Time: 5.56e+003 hr