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CAS Number:
SMILES : O=C(CC)CC(S)(C)C
CHEM : 5-methyl-5-sulfanylhexan-3-one
MOL FOR: C7 H14 O1 S1
MOL WT : 146.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.482 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 64.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3651
log Kow used: 1.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2941.6 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 : 5.46E-006 atm-m3/mole (5.53E-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: 2.540E-005 atm-m3/mole (2.574E+000 Pa-m3/mole)
VP: 0.482 mm Hg (source: MPBPVP)
WS: 3.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.56 (KowWin est)
Log Kaw used: -3.651 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.211
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5008
Biowin2 (Non-Linear Model) : 0.2237
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6414 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4611 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5625
Biowin6 (MITI Non-Linear Model): 0.6114
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0768
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): 58.7 Pa (0.44 mm Hg)
Log Koa (Koawin est ): 5.211
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.11E-008
Octanol/air (Koa) model: 3.99E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.85E-006
Mackay model : 4.09E-006
Octanol/air (Koa) model: 3.19E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.9271 E-12 cm3/molecule-sec
Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.675 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.97E-006 (Junge-Pankow, Mackay avg)
3.19E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 34.06 L/kg (MCI method)
Log Koc: 1.532 (MCI method)
Koc : 96.29 L/kg (Kow method)
Log Koc: 1.984 (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 v3.01):
Log BCF from regression-based method = 0.698 (BCF = 4.984 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1268 days (HL = 0.07467 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.553 (BCF = 3.571)
Log BAF Arnot-Gobas method (upper trophic) = 0.553 (BAF = 3.571)
log Kow used: 1.56 (estimated)
Volatilization from Water:
Henry LC: 5.46E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 130.9 hours (5.455 days)
Half-Life from Model Lake : 1530 hours (63.73 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.481 7.35 1000
Water 32.8 900 1000
Soil 66.6 1.8e+003 1000
Sediment 0.116 8.1e+003 0
Persistence Time: 747 hr