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CAS Number: 106-45-6

SMILES : Sc(ccc(c1)C)c1

CHEM : Benzenethiol, 4-methyl-

MOL FOR: C7 H8 S1

MOL WT : 124.20

------------------------------ 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) = 3.23

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

Boiling Pt (deg C): 196.65 (Adapted Stein & Brown method)

Melting Pt (deg C): -13.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.29 (Modified Grain method)

VP (Pa, 25 deg C) : 38.6 (Modified Grain method)

MP (exp database): 43 deg C

BP (exp database): 195 deg C

VP (exp database): 6.45E-01 mm Hg (8.60E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.972 mm Hg (25 deg C, exp database VP )

: 130 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 167.9

log Kow used: 3.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75.619 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 5.76E-004 atm-m3/mole (5.84E+001 Pa-m3/mole)

Group Method: 3.62E-004 atm-m3/mole (3.67E+001 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: 2.823E-004 atm-m3/mole (2.860E+001 Pa-m3/mole)

VP: 0.29 mm Hg (source: MPBPVP)

WS: 168 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.23 (KowWin est)

Log Kaw used: -1.628 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.858

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7431

Biowin2 (Non-Linear Model) : 0.8608

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8499 (weeks )

Biowin4 (Primary Survey Model) : 3.6000 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4170

Biowin6 (MITI Non-Linear Model): 0.4324

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0826

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): 130 Pa (0.972 mm Hg)

Log Koa (Koawin est ): 4.858

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

Mackay model : 2.31E-008

Octanol/air (Koa) model: 1.77E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.36E-007

Mackay model : 1.85E-006

Octanol/air (Koa) model: 1.42E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.0112 E-12 cm3/molecule-sec

Half-Life = 0.763 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.161 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.34E-006 (Junge-Pankow, Mackay avg)

1.42E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 375.3 L/kg (MCI method)

Log Koc: 2.574 (MCI method)

Koc : 635.2 L/kg (Kow method)

Log Koc: 2.803 (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 = 1.800 (BCF = 63.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1333 days (HL = 0.7357 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.056 (BCF = 113.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.056 (BAF = 113.7)

log Kow used: 3.23 (estimated)

Volatilization from Water:

Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.94 hours

Half-Life from Model Lake : 125.5 hours (5.23 days)

Removal In Wastewater Treatment:

Total removal: 20.79 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 7.47 percent

Total to Air: 13.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.73 18.3 1000

Water 20.5 360 1000

Soil 76.4 720 1000

Sediment 0.319 3.24e+003 0

Persistence Time: 378 hr

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