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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

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