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CAS Number: 133860-42-1

SMILES : Cc1cc(O)c(s1)C(=O)C

CHEM : 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone

MOL FOR: C7 H8 O2 S1

MOL WT : 156.20

------------------------------ 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) = 1.56

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

Boiling Pt (deg C): 272.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.001 (Modified Grain method)

VP (Pa, 25 deg C) : 0.133 (Modified Grain method)

Subcooled liquid VP: 0.00319 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3308

log Kow used: 1.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.6924e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



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

Bond Method : 6.12E-010 atm-m3/mole (6.20E-005 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: 6.213E-008 atm-m3/mole (6.295E-003 Pa-m3/mole)

VP: 0.001 mm Hg (source: MPBPVP)

WS: 3.31E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.56 (KowWin est)

Log Kaw used: -7.602 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.162

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8505

Biowin2 (Non-Linear Model) : 0.8610

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8130 (weeks )

Biowin4 (Primary Survey Model) : 3.5713 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4795

Biowin6 (MITI Non-Linear Model): 0.4465

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0219

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): 0.425 Pa (0.00319 mm Hg)

Log Koa (Koawin est ): 9.162

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

Mackay model : 7.05E-006

Octanol/air (Koa) model: 0.000356

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000255

Mackay model : 0.000564

Octanol/air (Koa) model: 0.0277

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.3780 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.641 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000409 (Junge-Pankow, Mackay avg)

0.0277 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 59.82 L/kg (MCI method)

Log Koc: 1.777 (MCI method)

Koc : 141.4 L/kg (Kow method)

Log Koc: 2.150 (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 = 0.112 (BCF = 1.294 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8654 days (HL = 0.01363 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.302 (BCF = 2.005)

Log BAF Arnot-Gobas method (upper trophic) = 0.302 (BAF = 2.005)

log Kow used: 1.56 (estimated)

Volatilization from Water:

Henry LC: 6.12E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.196E+006 hours (4.982E+004 days)

Half-Life from Model Lake : 1.304E+007 hours (5.435E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.99 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0106 1.28 1000

Water 21.8 360 1000

Soil 78.1 720 1000

Sediment 0.0933 3.24e+003 0

Persistence Time: 691 hr

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