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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