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CAS Number: 11095-43-5
SMILES : c1(scc2)c2cccc1
CHEM : BENZOTHIOPHENE
MOL FOR: C8 H6 S1
MOL WT : 134.20
------------------------------ 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) = 2.99
Log Kow (Exper. database match) = 3.12
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 240.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.099 (Modified Grain method)
VP (Pa, 25 deg C) : 13.2 (Modified Grain method)
MP (exp database): 31.5 deg C
BP (exp database): 221.5 deg C
VP (exp database): 2.39E-01 mm Hg (3.19E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.277 mm Hg (25 deg C, exp database VP )
: 36.9 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 191.6
log Kow used: 3.12 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 130 mg/L (25 deg C)
Exper. Ref: PEARLMAN,RS ET AL. (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 101.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.86E-004 atm-m3/mole (2.90E+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: 9.124E-005 atm-m3/mole (9.245E+000 Pa-m3/mole)
VP: 0.099 mm Hg (source: MPBPVP)
WS: 192 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (exp database)
Log Kaw used: -1.932 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.052
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6837
Biowin2 (Non-Linear Model) : 0.7508
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9026 (weeks )
Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3622
Biowin6 (MITI Non-Linear Model): 0.3481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2635
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2692
BioHC Half-Life (days) : 18.5874
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 36.9 Pa (0.277 mm Hg)
Log Koa (Koawin est ): 5.052
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.12E-008
Octanol/air (Koa) model: 2.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.93E-006
Mackay model : 6.5E-006
Octanol/air (Koa) model: 2.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.0000 E-12 cm3/molecule-sec
Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.278 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.72E-006 (Junge-Pankow, Mackay avg)
2.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 847.4 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 509.9 L/kg (Kow method)
Log Koc: 2.707 (Kow method)
Experimental Log Koc: 3.48 (database)
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 = 1.726 (BCF = 53.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2590 days (HL = 0.5509 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.937 (BCF = 86.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.937 (BAF = 86.45)
log Kow used: 3.12 (expkow database)
Volatilization from Water:
Henry LC: 0.000286 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.554 hours
Half-Life from Model Lake : 135.9 hours (5.663 days)
Removal In Wastewater Treatment:
Total removal: 17.55 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 6.29 percent
Total to Air: 11.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.23 8.56 1000
Water 19.3 360 1000
Soil 78.8 720 1000
Sediment 0.592 3.24e+003 0
Persistence Time: 409 hr