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: 2390-54-7
SMILES : s(c(cc(c1)C)c2c1)c(n2(CL)C)c(ccc3N(C)C)cc3
CHEM : Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, chloride
MOL FOR: C17 H19 CL1 N2 S1
MOL WT : 318.87
------------------------------ 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) = 0.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.13E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.84E-006 (Modified Grain method)
Subcooled liquid VP: 8.2E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000109 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4956
log Kow used: 0.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25797 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-014 atm-m3/mole (1.09E-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: 1.803E-012 atm-m3/mole (1.827E-007 Pa-m3/mole)
VP: 2.13E-008 mm Hg (source: MPBPVP)
WS: 4.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.33 (KowWin est)
Log Kaw used: -12.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.689
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4452
Biowin2 (Non-Linear Model) : 0.0405
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1649 (months )
Biowin4 (Primary Survey Model) : 3.0312 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2211
Biowin6 (MITI Non-Linear Model): 0.0018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5173
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): 0.000109 Pa (8.2E-007 mm Hg)
Log Koa (Koawin est ): 12.689
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0274
Octanol/air (Koa) model: 1.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.498
Mackay model : 0.687
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 226.7520 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.566 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.592 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.434E+004 L/kg (MCI method)
Log Koc: 4.808 (MCI method)
Koc : 11.03 L/kg (Kow method)
Log Koc: 1.042 (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) = -1.7913 days (HL = 0.01617 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.008 (BCF = 0.982)
Log BAF Arnot-Gobas method (upper trophic) = -0.008 (BAF = 0.982)
log Kow used: 0.33 (estimated)
Volatilization from Water:
Henry LC: 1.07E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.771E+010 hours (4.071E+009 days)
Half-Life from Model Lake : 1.066E+012 hours (4.441E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 8.93e-008 1.13 1000
Water 5.34 1.44e+003 1000
Soil 69.7 2.88e+003 1000
Sediment 25 1.3e+004 0
Persistence Time: 3.77e+003 hr