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CAS Num: 000118-72-9

SMILES : Sc(c(ccc1)C)c1C

CHEM : Benzenethiol, 2,6-dimethyl-

MOL FOR: C8 H10 S1

MOL WT : 138.23

------------------------------ 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) = 3.78

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

Boiling Pt (deg C): 216.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 3.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.159 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 21.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 50.36

log Kow used: 3.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25.104 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 6.36E-004 atm-m3/mole (6.45E+001 Pa-m3/mole)

Group Method: 3.88E-004 atm-m3/mole (3.93E+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: 5.742E-004 atm-m3/mole (5.819E+001 Pa-m3/mole)

VP: 0.159 mm Hg (source: MPBPVP)

WS: 50.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.78 (KowWin est)

Log Kaw used: -1.585 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.365

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7911

Biowin2 (Non-Linear Model) : 0.9003

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7440 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5112 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4085

Biowin6 (MITI Non-Linear Model): 0.3799

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1938

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): 19.6 Pa (0.147 mm Hg)

Log Koa (Koawin est ): 5.365

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

Mackay model : 1.53E-007

Octanol/air (Koa) model: 5.69E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.53E-006

Mackay model : 1.22E-005

Octanol/air (Koa) model: 4.55E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.2810 E-12 cm3/molecule-sec

Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.427 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.89E-006 (Junge-Pankow, Mackay avg)

4.55E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 626.9 L/kg (MCI method)

Log Koc: 2.797 (MCI method)

Koc : 1907 L/kg (Kow method)

Log Koc: 3.280 (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 = 2.161 (BCF = 144.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1765 days (HL = 0.666 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.290 (BCF = 194.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.290 (BAF = 194.9)

log Kow used: 3.78 (estimated)

Volatilization from Water:

Henry LC: 0.000388 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.974 hours

Half-Life from Model Lake : 131 hours (5.459 days)

Removal In Wastewater Treatment:

Total removal: 31.71 percent

Total biodegradation: 0.22 percent

Total sludge adsorption: 19.58 percent

Total to Air: 11.91 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.28 14.9 1000

Water 13.5 900 1000

Soil 84.8 1.8e+003 1000

Sediment 0.467 8.1e+003 0

Persistence Time: 775 hr

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