SMILES : O=C(C(S)C)C
CHEM : 2-Butanone, 3-mercapto-
CAS NUM: 040789-98-8
MOL FOR: C4 H8 O1 S1
MOL WT : 104.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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 v0.99h):
Class(es) found:
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.33E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.049E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.04
Log Koc: 0.781
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 387.7 hours (16.15 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 0.833 5.77 1000
Water 47.7 360 1000
Soil 51.4 720 1000
Sediment 0.0883 3.24e+003 0
Persistence Time: 336 hr