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CAS Number: 61-73-4
SMILES : CN(C)c3ccc2N=c1ccc(cc1=S(CL)c2c3)N(C)C
CHEM : Basic Blue 9
MOL FOR: C16 H18 CL1 N3 S1
MOL WT : 319.85
------------------------------ 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) = 0.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.33E-005 (Modified Grain method)
MP (exp database): 105 dec deg C
Subcooled liquid VP: 4.24E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000566 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.659e+004
log Kow used: 0.75 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.36e+004 mg/L (25 deg C)
Exper. Ref: BAUGHMAN,GL ET AL. (1993)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30261 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.48E-012 atm-m3/mole (2.52E-007 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: 1.776E-011 atm-m3/mole (1.799E-006 Pa-m3/mole)
VP: 7E-007 mm Hg (source: MPBPVP)
WS: 1.66E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.75 (KowWin est)
Log Kaw used: -9.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.744
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1848
Biowin2 (Non-Linear Model) : 0.0025
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9827 (months )
Biowin4 (Primary Survey Model) : 2.8103 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3581
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2045
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): 0.000565 Pa (4.24E-006 mm Hg)
Log Koa (Koawin est ): 10.744
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00531
Octanol/air (Koa) model: 0.0136
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.161
Mackay model : 0.298
Octanol/air (Koa) model: 0.521
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.626 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.229 (Junge-Pankow, Mackay avg)
0.521 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7958 L/kg (MCI method)
Log Koc: 3.901 (MCI method)
Koc : 16.2 L/kg (Kow method)
Log Koc: 1.210 (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) = -1.6212 days (HL = 0.02392 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.072 (BCF = 1.18)
Log BAF Arnot-Gobas method (upper trophic) = 0.072 (BAF = 1.18)
log Kow used: 0.75 (estimated)
Volatilization from Water:
Henry LC: 2.48E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.222E+008 hours (1.759E+007 days)
Half-Life from Model Lake : 4.606E+009 hours (1.919E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 1.18e-005 1.25 1000
Water 8.08 1.44e+003 1000
Soil 87.1 2.88e+003 1000
Sediment 4.85 1.3e+004 0
Persistence Time: 3e+003 hr