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CAS Number: 59303-13-8
SMILES : CCC(=O)c1ccc(s1)C
CHEM : 1-(5-methylthiophen-2-yl)propan-1-one
MOL FOR: C8 H10 O1 S1
MOL WT : 154.23
------------------------------ 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) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 237.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0348 (Modified Grain method)
VP (Pa, 25 deg C) : 4.64 (Modified Grain method)
Subcooled liquid VP: 0.0497 mm Hg (25 deg C, Mod-Grain method)
: 6.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 499.9
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1707.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.81E-006 atm-m3/mole (7.91E-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: 1.413E-005 atm-m3/mole (1.431E+000 Pa-m3/mole)
VP: 0.0348 mm Hg (source: MPBPVP)
WS: 500 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: -3.496 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7356
Biowin2 (Non-Linear Model) : 0.7197
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7610 (weeks )
Biowin4 (Primary Survey Model) : 3.5345 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4788
Biowin6 (MITI Non-Linear Model): 0.4758
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1720
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): 6.63 Pa (0.0497 mm Hg)
Log Koa (Koawin est ): 6.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.53E-007
Octanol/air (Koa) model: 2.61E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.64E-005
Mackay model : 3.62E-005
Octanol/air (Koa) model: 2.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.0464 E-12 cm3/molecule-sec
Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.338 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.63E-005 (Junge-Pankow, Mackay avg)
2.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 87.07 L/kg (MCI method)
Log Koc: 1.940 (MCI method)
Koc : 331.2 L/kg (Kow method)
Log Koc: 2.520 (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 = 0.753 (BCF = 5.658 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7985 days (HL = 0.159 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.350 (BCF = 22.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.350 (BAF = 22.4)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 7.81E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 94.37 hours (3.932 days)
Half-Life from Model Lake : 1134 hours (47.23 days)
Removal In Wastewater Treatment:
Total removal: 3.61 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.07 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.08 10.7 1000
Water 28.3 360 1000
Soil 70.4 720 1000
Sediment 0.152 3.24e+003 0
Persistence Time: 432 hr