SMILES : CCC(=O)C(C)S
CHEM : 2-sulfanylpentan-3-one
MOL FOR: C5 H10 O1 S1
MOL WT : 118.19
------------------------------ 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) = 0.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 160.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.44 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.026e+004
log Kow used: 0.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19196 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.10E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.254E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.62 (KowWin est)
Log Kaw used: -3.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.517
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6981
Biowin2 (Non-Linear Model) : 0.7063
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9155 (weeks )
Biowin4 (Primary Survey Model) : 3.6550 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4778
Biowin6 (MITI Non-Linear Model): 0.5782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1452
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): 296 Pa (2.22 mm Hg)
Log Koa (Koawin est ): 4.517
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-008
Octanol/air (Koa) model: 8.07E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.66E-007
Mackay model : 8.11E-007
Octanol/air (Koa) model: 6.46E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.6103 E-12 cm3/molecule-sec
Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.814 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.88E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 11.67
Log Koc: 1.067
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: 0.62 (estimated)
Volatilization from Water:
Henry LC: 3.1E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 311.2 hours (12.97 days)
Half-Life from Model Lake : 2343 hours (97.63 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.811 5.63 1000
Water 46.4 360 1000
Soil 52.7 720 1000
Sediment 0.0883 3.24e+003 0
Persistence Time: 340 hr