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CAS Num: 023328-62-3
SMILES : O=CCSC
CHEM : Acetaldehyde, (methylthio)-
MOL FOR: C3 H6 O1 S1
MOL WT : 90.14
------------------------------ 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) = -0.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 129.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 10.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.39E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.454e+005
log Kow used: -0.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2536e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.24E-007 atm-m3/mole (7.33E-002 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: 8.483E-006 atm-m3/mole (8.596E-001 Pa-m3/mole)
VP: 10.4 mm Hg (source: MPBPVP)
WS: 1.45E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.08 (KowWin est)
Log Kaw used: -4.529 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.449
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9893
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0223 (weeks )
Biowin4 (Primary Survey Model) : 3.9143 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9052
Biowin6 (MITI Non-Linear Model): 0.9575
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9051
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.29E+003 Pa (9.64 mm Hg)
Log Koa (Koawin est ): 4.449
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.33E-009
Octanol/air (Koa) model: 6.9E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.43E-008
Mackay model : 1.87E-007
Octanol/air (Koa) model: 5.52E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.9846 E-12 cm3/molecule-sec
Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.428 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.36E-007 (Junge-Pankow, Mackay avg)
5.52E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.793 L/kg (MCI method)
Log Koc: 0.254 (MCI method)
Koc : 4.483 L/kg (Kow method)
Log Koc: 0.652 (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) = -1.2768 days (HL = 0.05287 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.021 (BCF = 0.9533)
Log BAF Arnot-Gobas method (upper trophic) = -0.021 (BAF = 0.9533)
log Kow used: -0.08 (estimated)
Volatilization from Water:
Henry LC: 7.24E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 768.7 hours (32.03 days)
Half-Life from Model Lake : 8466 hours (352.7 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 8.86 1000
Water 45.6 360 1000
Soil 53.2 720 1000
Sediment 0.0869 3.24e+003 0
Persistence Time: 355 hr