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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

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