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CAS Num: 000110-02-1

SMILES : s1cccc1

CHEM : Thiophene

MOL FOR: C4 H4 S1

MOL WT : 84.14

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.81

Log Kow (Exper. database match) = 1.81

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 113.93 (Adapted Stein & Brown method)

Melting Pt (deg C): -45.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 73.8 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.84E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -39.4 deg C

BP (exp database): 84.0 deg C

VP (exp database): 7.97E+01 mm Hg (1.06E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3654

log Kow used: 1.81 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3010 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3601.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiophenes

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

Bond Method : 2.93E-003 atm-m3/mole (2.97E+002 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.27E-03 atm-m3/mole (2.30E+002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.236E-003 atm-m3/mole (2.266E+002 Pa-m3/mole)

VP: 73.8 mm Hg (source: MPBPVP)

WS: 3.65E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.81 (exp database)

Log Kaw used: -1.032 (exp database)

Log Koa (KOAWIN v1.10 estimate): 2.842

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7075

Biowin2 (Non-Linear Model) : 0.8598

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0132 (weeks )

Biowin4 (Primary Survey Model) : 3.7263 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4947

Biowin6 (MITI Non-Linear Model): 0.6404

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4544

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.1785

BioHC Half-Life (days) : 15.0828

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

Vapor pressure (liquid/subcooled): 1.06E+004 Pa (79.7 mm Hg)

Log Koa (Koawin est ): 2.842

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

Mackay model : 2.82E-010

Octanol/air (Koa) model: 1.71E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.02E-008

Mackay model : 2.26E-008

Octanol/air (Koa) model: 1.36E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.5300 E-12 cm3/molecule-sec

Half-Life = 1.122 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.468 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.64E-008 (Junge-Pankow, Mackay avg)

1.36E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 79.99 L/kg (MCI method)

Log Koc: 1.903 (MCI method)

Koc : 37.2 L/kg (Kow method)

Log Koc: 1.570 (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 = 0.861 (BCF = 7.265 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4881 days (HL = 0.325 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.801 (BCF = 6.325)

Log BAF Arnot-Gobas method (upper trophic) = 0.801 (BAF = 6.325)

log Kow used: 1.81 (expkow database)

Volatilization from Water:

Henry LC: 0.00227 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.173 hours

Half-Life from Model Lake : 89.71 hours (3.738 days)

Removal In Wastewater Treatment:

Total removal: 48.54 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 1.24 percent

Total to Air: 47.23 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 13.8 26.9 1000

Water 43.7 360 1000

Soil 42.3 720 1000

Sediment 0.222 3.24e+003 0

Persistence Time: 151 hr

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