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CAS Number: 492-97-7
SMILES : s1cccc1c2cccs2
CHEM : 2,2 -Bithiophene
MOL FOR: C8 H6 S2
MOL WT : 166.26
------------------------------ 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) = 3.40
Log Kow (Exper. database match) = 3.75
Exper. Ref: DE VOOGT,P ET AL. (1990)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 288.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0135 (Modified Grain method)
VP (Pa, 25 deg C) : 1.8 (Modified Grain method)
MP (exp database): 33 deg C
BP (exp database): 260 deg C
Subcooled liquid VP: 0.0159 mm Hg (25 deg C, Mod-Grain method)
: 2.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 40.17
log Kow used: 3.75 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67.038 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-004 atm-m3/mole (1.24E+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: 7.352E-005 atm-m3/mole (7.449E+000 Pa-m3/mole)
VP: 0.0135 mm Hg (source: MPBPVP)
WS: 40.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.75 (exp database)
Log Kaw used: -2.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.052
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6684
Biowin2 (Non-Linear Model) : 0.6565
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8318 (weeks )
Biowin4 (Primary Survey Model) : 3.6079 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2668
Biowin6 (MITI Non-Linear Model): 0.1746
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2635
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2624
BioHC Half-Life (days) : 18.2967
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.12 Pa (0.0159 mm Hg)
Log Koa (Koawin est ): 6.052
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-006
Octanol/air (Koa) model: 2.77E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.11E-005
Mackay model : 0.000113
Octanol/air (Koa) model: 2.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.1118 E-12 cm3/molecule-sec
Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.876 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.22E-005 (Junge-Pankow, Mackay avg)
2.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1544 L/kg (MCI method)
Log Koc: 3.189 (MCI method)
Koc : 1796 L/kg (Kow method)
Log Koc: 3.254 (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 = 2.141 (BCF = 138.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0732 days (HL = 1.184 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.432 (BCF = 270.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.433 (BAF = 270.8)
log Kow used: 3.75 (expkow database)
Volatilization from Water:
Henry LC: 0.000122 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.504 hours
Half-Life from Model Lake : 190 hours (7.916 days)
Removal In Wastewater Treatment:
Total removal: 24.25 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 19.35 percent
Total to Air: 4.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.946 7.75 1000
Water 20.5 360 1000
Soil 77.5 720 1000
Sediment 1.06 3.24e+003 0
Persistence Time: 437 hr