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CAS Number: 615-22-5
SMILES : n(c(c(s1)ccc2)c2)c1SC
CHEM : Benzothiazole, 2-(methylthio)-
MOL FOR: C8 H7 N1 S2
MOL WT : 181.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.22
Log Kow (Exper. database match) = 3.15
Exper. Ref: PLATFORD,RF (1983)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000768 (Modified Grain method)
VP (Pa, 25 deg C) : 0.102 (Modified Grain method)
MP (exp database): 44 deg C
Subcooled liquid VP: 0.00114 mm Hg (25 deg C, Mod-Grain method)
: 0.153 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 110.8
log Kow used: 3.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 125 mg/L (24 deg C)
Exper. Ref: BROWNLEE,BG ET AL. (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 112.52 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-008 atm-m3/mole (1.10E-003 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: 1.653E-006 atm-m3/mole (1.675E-001 Pa-m3/mole)
VP: 0.000768 mm Hg (source: MPBPVP)
WS: 111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (exp database)
Log Kaw used: -6.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.501
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6612
Biowin2 (Non-Linear Model) : 0.6070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7986 (weeks )
Biowin4 (Primary Survey Model) : 3.5862 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2061
Biowin6 (MITI Non-Linear Model): 0.0991
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3748
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): 0.152 Pa (0.00114 mm Hg)
Log Koa (Koawin est ): 9.501
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-005
Octanol/air (Koa) model: 0.000778
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000712
Mackay model : 0.00158
Octanol/air (Koa) model: 0.0586
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.1900 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.779 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00114 (Junge-Pankow, Mackay avg)
0.0586 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2593 L/kg (MCI method)
Log Koc: 3.414 (MCI method)
Koc : 541.4 L/kg (Kow method)
Log Koc: 2.733 (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 = 1.745 (BCF = 55.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7418 days (HL = 0.1812 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.697 (BCF = 49.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.697 (BAF = 49.77)
log Kow used: 3.15 (expkow database)
Volatilization from Water:
Henry LC: 1.09E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.232E+004 hours (3013 days)
Half-Life from Model Lake : 7.891E+005 hours (3.288E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.19 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.05 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 0.137 5.56 1000
Water 18 360 1000
Soil 80.3 720 1000
Sediment 1.5 3.24e+003 0
Persistence Time: 672 hr