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CAS Number: 147-93-3

SMILES : O=C(O)c(c(S)ccc1)c1

CHEM : Benzoic acid, 2-mercapto-

MOL FOR: C7 H6 O2 S1

MOL WT : 154.18

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.22

Log Kow (Exper. database match) = 2.39

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 302.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.71E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00762 (Modified Grain method)

MP (exp database): 168.5 deg C

Subcooled liquid VP: 0.00173 mm Hg (25 deg C, Mod-Grain method)

: 0.231 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 661.5

log Kow used: 2.39 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1016 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.05E-008 atm-m3/mole (1.07E-003 Pa-m3/mole)

Group Method: 2.87E-009 atm-m3/mole (2.91E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.751E-008 atm-m3/mole (1.774E-003 Pa-m3/mole)

VP: 5.71E-005 mm Hg (source: MPBPVP)

WS: 662 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.39 (exp database)

Log Kaw used: -6.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.757

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8510

Biowin2 (Non-Linear Model) : 0.9624

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9463 (weeks )

Biowin4 (Primary Survey Model) : 3.6330 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6633

Biowin6 (MITI Non-Linear Model): 0.7311

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7199

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.231 Pa (0.00173 mm Hg)

Log Koa (Koawin est ): 8.757

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.3E-005

Octanol/air (Koa) model: 0.00014

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00047

Mackay model : 0.00104

Octanol/air (Koa) model: 0.0111

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.7110 E-12 cm3/molecule-sec

Half-Life = 2.270 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.245 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000754 (Junge-Pankow, Mackay avg)

0.0111 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.1 L/kg (MCI method)

Log Koc: 1.433 (MCI method)

Koc : 30.04 L/kg (Kow method)

Log Koc: 1.478 (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) = -0.5601 days (HL = 0.2753 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.319 (BCF = 20.87)

Log BAF Arnot-Gobas method (upper trophic) = 1.319 (BAF = 20.87)

log Kow used: 2.39 (expkow database)

Volatilization from Water:

Henry LC: 2.87E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.533E+005 hours (1.055E+004 days)

Half-Life from Model Lake : 2.763E+006 hours (1.151E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.82 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.72 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 0.0561 54.5 1000

Water 25.1 360 1000

Soil 74.8 720 1000

Sediment 0.0742 3.24e+003 0

Persistence Time: 682 hr

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