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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

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