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CAS Num: 040789-98-8
SMILES : O=C(C(S)C)C
CHEM : 2-Butanone, 3-mercapto-
MOL FOR: C4 H8 O1 S1
MOL WT : 104.17
------------------------------ 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) = 0.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 138.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.78 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 904 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.862e+004
log Kow used: 0.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58259 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-006 atm-m3/mole (2.37E-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: 1.049E-005 atm-m3/mole (1.063E+000 Pa-m3/mole)
VP: 6.78 mm Hg (source: MPBPVP)
WS: 8.86E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.13 (KowWin est)
Log Kaw used: -4.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.151
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7048
Biowin2 (Non-Linear Model) : 0.7458
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9465 (weeks )
Biowin4 (Primary Survey Model) : 3.6752 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4701
Biowin6 (MITI Non-Linear Model): 0.5722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1192
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): 832 Pa (6.24 mm Hg)
Log Koa (Koawin est ): 4.151
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.61E-009
Octanol/air (Koa) model: 3.48E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.3E-007
Mackay model : 2.88E-007
Octanol/air (Koa) model: 2.78E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.4814 E-12 cm3/molecule-sec
Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.886 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.09E-007 (Junge-Pankow, Mackay avg)
2.78E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.054 L/kg (MCI method)
Log Koc: 0.848 (MCI method)
Koc : 15.58 L/kg (Kow method)
Log Koc: 1.193 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6465 days (HL = 0.02257 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.9604)
Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.9604)
log Kow used: 0.13 (estimated)
Volatilization from Water:
Henry LC: 2.33E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 257.5 hours (10.73 days)
Half-Life from Model Lake : 2895 hours (120.6 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.761 5.77 1000
Water 41.8 360 1000
Soil 57.4 720 1000
Sediment 0.0888 3.24e+003 0
Persistence Time: 362 hr