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CAS Num: 000095-16-9
SMILES : c1ccc2ncsc2c1
CHEM : Benzothiazole
MOL FOR: C7 H5 N1 S1
MOL WT : 135.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.17
Log Kow (Exper. database match) = 2.01
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 248.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0742 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.89 (Mean VP of Antoine & Grain methods)
MP (exp database): 2 deg C
BP (exp database): 231 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1684
log Kow used: 2.01 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4300 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 746.66 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.74E-007 atm-m3/mole (3.79E-002 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: 7.837E-006 atm-m3/mole (7.941E-001 Pa-m3/mole)
VP: 0.0742 mm Hg (source: MPBPVP)
WS: 1.68E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.01 (exp database)
Log Kaw used: -4.816 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.826
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6832
Biowin2 (Non-Linear Model) : 0.7482
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9004 (weeks )
Biowin4 (Primary Survey Model) : 3.6527 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3511
Biowin6 (MITI Non-Linear Model): 0.3151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3589
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): 9.35 Pa (0.0701 mm Hg)
Log Koa (Koawin est ): 6.826
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-007
Octanol/air (Koa) model: 1.64E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-005
Mackay model : 2.57E-005
Octanol/air (Koa) model: 0.000132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.0000 E-12 cm3/molecule-sec
Half-Life = 1.528 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.336 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.86E-005 (Junge-Pankow, Mackay avg)
0.000132 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 847.4 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 55.47 L/kg (Kow method)
Log Koc: 1.744 (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 v3.00):
Log BCF from regression-based method = 0.993 (BCF = 9.845 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9527 days (HL = 0.1115 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.950 (BCF = 8.907)
Log BAF Arnot-Gobas method (upper trophic) = 0.950 (BAF = 8.907)
log Kow used: 2.01 (expkow database)
Volatilization from Water:
Henry LC: 3.74E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1821 hours (75.89 days)
Half-Life from Model Lake : 1.997E+004 hours (831.9 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.72 36.7 1000
Water 22.3 360 1000
Soil 75.3 720 1000
Sediment 0.683 3.24e+003 0
Persistence Time: 533 hr