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CAS Number: 1468-83-3

SMILES : CC(=O)c1ccsc1

CHEM : 3-Acetylthiophene

MOL FOR: C6 H6 O1 S1

MOL WT : 126.17

------------------------------ 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) = 1.49

Log Kow (Exper. database match) = 1.24

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

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

Boiling Pt (deg C): 199.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.095 (Modified Grain method)

VP (Pa, 25 deg C) : 12.7 (Modified Grain method)

MP (exp database): 60 deg C

BP (exp database): 210 deg C

Subcooled liquid VP: 0.201 mm Hg (25 deg C, Mod-Grain method)

: 26.8 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8307

log Kow used: 1.24 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16123 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiophenes

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

Bond Method : 5.33E-006 atm-m3/mole (5.40E-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: 1.899E-006 atm-m3/mole (1.924E-001 Pa-m3/mole)

VP: 0.095 mm Hg (source: MPBPVP)

WS: 8.31E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.24 (exp database)

Log Kaw used: -3.662 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.902

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6943

Biowin2 (Non-Linear Model) : 0.6822

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8979 (weeks )

Biowin4 (Primary Survey Model) : 3.6435 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4796

Biowin6 (MITI Non-Linear Model): 0.5241

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0783

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 26.8 Pa (0.201 mm Hg)

Log Koa (Koawin est ): 4.902

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

Mackay model : 1.12E-007

Octanol/air (Koa) model: 1.96E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.04E-006

Mackay model : 8.96E-006

Octanol/air (Koa) model: 1.57E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.7895 E-12 cm3/molecule-sec

Half-Life = 1.217 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.603 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.5E-006 (Junge-Pankow, Mackay avg)

1.57E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.45 L/kg (MCI method)

Log Koc: 1.454 (MCI method)

Koc : 64.06 L/kg (Kow method)

Log Koc: 1.807 (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 = -0.100 (BCF = 0.7944 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9724 days (HL = 0.1066 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.371 (BCF = 2.351)

Log BAF Arnot-Gobas method (upper trophic) = 0.371 (BAF = 2.351)

log Kow used: 1.24 (expkow database)

Volatilization from Water:

Henry LC: 5.33E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 124.5 hours (5.189 days)

Half-Life from Model Lake : 1453 hours (60.53 days)

Removal In Wastewater Treatment:

Total removal: 2.21 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 0.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.53 29.2 1000

Water 33.3 360 1000

Soil 64.1 720 1000

Sediment 0.1 3.24e+003 0

Persistence Time: 409 hr

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