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CAS Num: 004500-58-7

SMILES : Sc(c(ccc1)CC)c1

CHEM : Benzenethiol, 2-ethyl-

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) = 3.72

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

Boiling Pt (deg C): 216.26 (Adapted Stein & Brown method)

Melting Pt (deg C): -2.61 (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): 56.24

log Kow used: 3.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 24.439 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.65E-004 atm-m3/mole (7.75E+001 Pa-m3/mole)

Group Method: 5.60E-004 atm-m3/mole (5.68E+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: 5.142E-004 atm-m3/mole (5.210E+001 Pa-m3/mole)

VP: 0.159 mm Hg (source: MPBPVP)

WS: 56.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.72 (KowWin est)

Log Kaw used: -1.505 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.225

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7364

Biowin2 (Non-Linear Model) : 0.8352

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8189 (weeks )

Biowin4 (Primary Survey Model) : 3.5798 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2785

Biowin6 (MITI Non-Linear Model): 0.2517

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2530

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 ): 5.225

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

Mackay model : 1.53E-007

Octanol/air (Koa) model: 4.12E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.53E-006

Mackay model : 1.22E-005

Octanol/air (Koa) model: 3.3E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.8911 E-12 cm3/molecule-sec

Half-Life = 0.718 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.619 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

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

3.3E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 730.4 L/kg (MCI method)

Log Koc: 2.864 (MCI method)

Koc : 1691 L/kg (Kow method)

Log Koc: 3.228 (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 = 2.124 (BCF = 133.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0226 days (HL = 0.9493 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.367 (BCF = 233)

Log BAF Arnot-Gobas method (upper trophic) = 2.367 (BAF = 233)

log Kow used: 3.72 (estimated)

Volatilization from Water:

Henry LC: 0.00056 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.429 hours

Half-Life from Model Lake : 125.1 hours (5.212 days)

Removal In Wastewater Treatment:

Total removal: 33.63 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 17.29 percent

Total to Air: 16.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.57 17.2 1000

Water 18.8 360 1000

Soil 78.1 720 1000

Sediment 0.508 3.24e+003 0

Persistence Time: 386 hr

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