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CAS Number: 149-30-4
SMILES : n(c(c(s1)ccc2)c2)c1S
CHEM : 2(3H)-Benzothiazolethione
MOL FOR: C7 H5 N1 S2
MOL WT : 167.24
------------------------------ 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) = 2.86
Log Kow (Exper. database match) = 2.42
Exper. Ref: TSCATS
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00561 (Modified Grain method)
MP (exp database): 181 deg C
Subcooled liquid VP: 0.00177 mm Hg (25 deg C, Mod-Grain method)
: 0.236 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 543.4
log Kow used: 2.42 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 120 mg/L (24 deg C)
Exper. Ref: BROWNLEE,BG ET AL. (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 110 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.63E-008 atm-m3/mole (3.67E-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: 1.705E-008 atm-m3/mole (1.727E-003 Pa-m3/mole)
VP: 4.21E-005 mm Hg (source: MPBPVP)
WS: 543 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (exp database)
Log Kaw used: -5.829 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.249
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6679
Biowin2 (Non-Linear Model) : 0.6534
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8296 (weeks )
Biowin4 (Primary Survey Model) : 3.6064 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2475
Biowin6 (MITI Non-Linear Model): 0.1392
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 0.236 Pa (0.00177 mm Hg)
Log Koa (Koawin est ): 8.249
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E-005
Octanol/air (Koa) model: 4.36E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000459
Mackay model : 0.00102
Octanol/air (Koa) model: 0.00347
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.6348 E-12 cm3/molecule-sec
Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.159 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000737 (Junge-Pankow, Mackay avg)
0.00347 (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 : 125.9 L/kg (Kow method)
Log Koc: 2.100 (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 = 1.264 (BCF = 18.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1753 days (HL = 0.06679 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.108 (BCF = 12.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.108 (BAF = 12.82)
log Kow used: 2.42 (expkow database)
Volatilization from Water:
Henry LC: 3.63E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.086E+004 hours (869.1 days)
Half-Life from Model Lake : 2.277E+005 hours (9486 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 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 0.301 6.32 1000
Water 20.4 360 1000
Soil 78.4 720 1000
Sediment 0.944 3.24e+003 0
Persistence Time: 584 hr