This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number:
SMILES : CC(C)(CC(=O))S
CHEM : 3-methyl-3-sulfanylbutanal
MOL FOR: C5 H10 O1 S1
MOL WT : 118.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 164.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.02 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 269 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.083e+004
log Kow used: 1.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19231 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.63E-006 atm-m3/mole (5.71E-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: 2.901E-005 atm-m3/mole (2.939E+000 Pa-m3/mole)
VP: 2.02 mm Hg (source: MPBPVP)
WS: 1.08E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.14 (KowWin est)
Log Kaw used: -3.638 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.778
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7920
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7482 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7204 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8898
Biowin6 (MITI Non-Linear Model): 0.9385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4913
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): 244 Pa (1.83 mm Hg)
Log Koa (Koawin est ): 4.778
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.23E-008
Octanol/air (Koa) model: 1.47E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.44E-007
Mackay model : 9.84E-007
Octanol/air (Koa) model: 1.18E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.4561 E-12 cm3/molecule-sec
Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.357 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.14E-007 (Junge-Pankow, Mackay avg)
1.18E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.896 L/kg (MCI method)
Log Koc: 0.591 (MCI method)
Koc : 21.2 L/kg (Kow method)
Log Koc: 1.326 (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 = 0.419 (BCF = 2.625 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0273 days (HL = 0.0939 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.307 (BCF = 2.026)
Log BAF Arnot-Gobas method (upper trophic) = 0.307 (BAF = 2.026)
log Kow used: 1.14 (estimated)
Volatilization from Water:
Henry LC: 5.63E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 114.2 hours (4.757 days)
Half-Life from Model Lake : 1337 hours (55.69 days)
Removal In Wastewater Treatment:
Total removal: 2.21 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.451 4.71 1000
Water 49.9 900 1000
Soil 49.5 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 561 hr