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CAS Number: 6295-57-4
SMILES : O=C(O)CSc(nc(c1ccc2)c2)s1
CHEM : Acetic acid, (2-benzothiazolylthio)-
MOL FOR: C9 H7 N1 O2 S2
MOL WT : 225.28
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.19E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.58E-005 (Modified Grain method)
Subcooled liquid VP: 1.05E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 611.8
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1290.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.11E-014 atm-m3/mole (8.21E-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: 2.030E-010 atm-m3/mole (2.057E-005 Pa-m3/mole)
VP: 4.19E-007 mm Hg (source: MPBPVP)
WS: 612 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -11.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.959
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7130
Biowin2 (Non-Linear Model) : 0.6113
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0659 (weeks )
Biowin4 (Primary Survey Model) : 3.9083 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3054
Biowin6 (MITI Non-Linear Model): 0.1264
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6671
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): 0.0014 Pa (1.05E-005 mm Hg)
Log Koa (Koawin est ): 13.959
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00214
Octanol/air (Koa) model: 22.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0718
Mackay model : 0.146
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.1131 E-12 cm3/molecule-sec
Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.511 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.109 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 313.2 L/kg (MCI method)
Log Koc: 2.496 (MCI method)
Koc : 33.69 L/kg (Kow method)
Log Koc: 1.527 (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) = -0.9015 days (HL = 0.1255 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.274 (BCF = 18.79)
Log BAF Arnot-Gobas method (upper trophic) = 1.274 (BAF = 18.79)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 8.11E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.084E+010 hours (4.515E+008 days)
Half-Life from Model Lake : 1.182E+011 hours (4.925E+009 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 1.57e-006 5.02 1000
Water 17.2 360 1000
Soil 82.6 720 1000
Sediment 0.231 3.24e+003 0
Persistence Time: 771 hr