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CAS Number: 1195-14-8

SMILES : c12sc(C)cc1cccc2

CHEM : 2-Methylbenzo[b]thiophene

MOL FOR: C9 H8 S1

MOL WT : 148.22

------------------------------ 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) = 3.54

Log Kow (Exper. database match) = 3.71

Exper. Ref: ANDERSSON,JT & SCHRADER,W (1999)

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

Boiling Pt (deg C): 258.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00956 (Modified Grain method)

VP (Pa, 25 deg C) : 1.27 (Modified Grain method)

Subcooled liquid VP: 0.0175 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 52.42

log Kow used: 3.71 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33.527 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.15E-004 atm-m3/mole (3.20E+001 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: 3.557E-005 atm-m3/mole (3.604E+000 Pa-m3/mole)

VP: 0.00956 mm Hg (source: MPBPVP)

WS: 52.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.71 (exp database)

Log Kaw used: -1.890 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.600

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7317

Biowin2 (Non-Linear Model) : 0.8147

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7968 (weeks )

Biowin4 (Primary Survey Model) : 3.5654 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3537

Biowin6 (MITI Non-Linear Model): 0.3004

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0128

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.4730

BioHC Half-Life (days) : 29.7173

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

Vapor pressure (liquid/subcooled): 2.33 Pa (0.0175 mm Hg)

Log Koa (Koawin est ): 5.600

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

Mackay model : 1.29E-006

Octanol/air (Koa) model: 9.77E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.64E-005

Mackay model : 0.000103

Octanol/air (Koa) model: 7.82E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 78.4539 E-12 cm3/molecule-sec

Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.636 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.46E-005 (Junge-Pankow, Mackay avg)

7.82E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1360 L/kg (MCI method)

Log Koc: 3.133 (MCI method)

Koc : 1658 L/kg (Kow method)

Log Koc: 3.220 (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 = 2.115 (BCF = 130.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2891 days (HL = 0.514 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.190 (BCF = 154.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.190 (BAF = 154.9)

log Kow used: 3.71 (expkow database)

Volatilization from Water:

Henry LC: 0.000315 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.505 hours

Half-Life from Model Lake : 140.3 hours (5.847 days)

Removal In Wastewater Treatment:

Total removal: 28.16 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 17.52 percent

Total to Air: 10.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.497 3.27 1000

Water 18.8 360 1000

Soil 79.9 720 1000

Sediment 0.868 3.24e+003 0

Persistence Time: 413 hr

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