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CAS Number: 6258-60-2

SMILES : SCc1ccc(OC)cc1


MOL FOR: C8 H10 O1 S1

MOL WT : 154.23

------------------------------ 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) = 2.56

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

Boiling Pt (deg C): 238.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0492 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.56 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 468.8

log Kow used: 2.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 92.578 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiols and Mercaptans

Benzyl Thiols

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

Bond Method : 1.25E-005 atm-m3/mole (1.26E+000 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: 2.130E-005 atm-m3/mole (2.158E+000 Pa-m3/mole)

VP: 0.0492 mm Hg (source: MPBPVP)

WS: 469 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.56 (KowWin est)

Log Kaw used: -3.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.852

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8060

Biowin2 (Non-Linear Model) : 0.9555

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8002 (weeks )

Biowin4 (Primary Survey Model) : 3.7023 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4261

Biowin6 (MITI Non-Linear Model): 0.4431

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5455

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): 6.28 Pa (0.0471 mm Hg)

Log Koa (Koawin est ): 5.852

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

Mackay model : 4.78E-007

Octanol/air (Koa) model: 1.75E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.73E-005

Mackay model : 3.82E-005

Octanol/air (Koa) model: 1.4E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 66.8135 E-12 cm3/molecule-sec

Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.921 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.77E-005 (Junge-Pankow, Mackay avg)

1.4E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 285.9 L/kg (MCI method)

Log Koc: 2.456 (MCI method)

Koc : 249.5 L/kg (Kow method)

Log Koc: 2.397 (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 = 1.359 (BCF = 22.87 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6673 days (HL = 0.2151 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.420 (BCF = 26.33)

Log BAF Arnot-Gobas method (upper trophic) = 1.420 (BAF = 26.33)

log Kow used: 2.56 (estimated)

Volatilization from Water:

Henry LC: 1.25E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 59.44 hours (2.476 days)

Half-Life from Model Lake : 752.5 hours (31.36 days)

Removal In Wastewater Treatment:

Total removal: 3.95 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.16 percent

Total to Air: 0.68 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.412 3.84 1000

Water 25.4 360 1000

Soil 73.9 720 1000

Sediment 0.318 3.24e+003 0

Persistence Time: 447 hr

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