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CAS Num: 013679-75-9
SMILES : s1c(C(=O)CC)ccc1
CHEM : 1-Propanone, 1-(2-thienyl)-
MOL FOR: C7 H8 O1 S1
MOL WT : 140.20
------------------------------ 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) = 1.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 219.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.107 (Modified Grain method)
VP (Pa, 25 deg C) : 14.3 (Modified Grain method)
Subcooled liquid VP: 0.127 mm Hg (25 deg C, Mod-Grain method)
: 16.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1686
log Kow used: 1.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5202.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.08E-006 atm-m3/mole (7.17E-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: 1.171E-005 atm-m3/mole (1.186E+000 Pa-m3/mole)
VP: 0.107 mm Hg (source: MPBPVP)
WS: 1.69E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.98 (KowWin est)
Log Kaw used: -3.538 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.518
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6876
Biowin2 (Non-Linear Model) : 0.6376
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8669 (weeks )
Biowin4 (Primary Survey Model) : 3.6232 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4873
Biowin6 (MITI Non-Linear Model): 0.5302
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1043
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): 16.9 Pa (0.127 mm Hg)
Log Koa (Koawin est ): 5.518
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-007
Octanol/air (Koa) model: 8.09E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-006
Mackay model : 1.42E-005
Octanol/air (Koa) model: 6.47E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.9184 E-12 cm3/molecule-sec
Half-Life = 1.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.941 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.03E-005 (Junge-Pankow, Mackay avg)
6.47E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.27 L/kg (MCI method)
Log Koc: 1.735 (MCI method)
Koc : 164.4 L/kg (Kow method)
Log Koc: 2.216 (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 = 0.392 (BCF = 2.463 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7553 days (HL = 0.1757 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.953 (BCF = 8.964)
Log BAF Arnot-Gobas method (upper trophic) = 0.953 (BAF = 8.964)
log Kow used: 1.98 (estimated)
Volatilization from Water:
Henry LC: 7.08E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 99.12 hours (4.13 days)
Half-Life from Model Lake : 1181 hours (49.19 days)
Removal In Wastewater Treatment:
Total removal: 2.62 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.13 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.22 25.9 1000
Water 30 360 1000
Soil 67.7 720 1000
Sediment 0.122 3.24e+003 0
Persistence Time: 426 hr