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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