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CAS Num: 000120-75-2
SMILES : n(c(c(s1)ccc2)c2)c1C
CHEM : Benzothiazole, 2-methyl-
MOL FOR: C8 H7 N1 S1
MOL WT : 149.21
------------------------------ 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) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 266.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0514 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.86 (Mean VP of Antoine & Grain methods)
MP (exp database): 14 deg C
BP (exp database): 238 deg C
VP (exp database): 2.99E-02 mm Hg (3.99E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 366.3
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 245.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.13E-007 atm-m3/mole (4.18E-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: 2.755E-005 atm-m3/mole (2.791E+000 Pa-m3/mole)
VP: 0.0514 mm Hg (source: MPBPVP)
WS: 366 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (KowWin est)
Log Kaw used: -4.773 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.493
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7312
Biowin2 (Non-Linear Model) : 0.8126
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7946 (weeks )
Biowin4 (Primary Survey Model) : 3.5639 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3426
Biowin6 (MITI Non-Linear Model): 0.2701
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0826
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): 3.99 Pa (0.0299 mm Hg)
Log Koa (Koawin est ): 7.493
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E-007
Octanol/air (Koa) model: 7.64E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.72E-005
Mackay model : 6.02E-005
Octanol/air (Koa) model: 0.000611
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4102 E-12 cm3/molecule-sec
Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.972 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.37E-005 (Junge-Pankow, Mackay avg)
0.000611 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1360 L/kg (MCI method)
Log Koc: 3.133 (MCI method)
Koc : 229.2 L/kg (Kow method)
Log Koc: 2.360 (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 = 1.459 (BCF = 28.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9471 days (HL = 0.113 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.386 (BCF = 24.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.386 (BAF = 24.33)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 4.13E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1733 hours (72.2 days)
Half-Life from Model Lake : 1.901E+004 hours (792 days)
Removal In Wastewater Treatment:
Total removal: 3.92 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.79 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 13.9 1000
Water 23.3 360 1000
Soil 74.7 720 1000
Sediment 1.08 3.24e+003 0
Persistence Time: 500 hr