SMILES : O=CC(SSC)(C)C
CHEM : Propanal, 2-methyl-2-(methyldithio)-
CAS NUM: 067952-60-7
MOL FOR: C5 H10 O1 S2
MOL WT : 150.25
------------------------------ 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) = 1.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 210.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.208 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2443
log Kow used: 1.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7379.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.97E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.683E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.75 (KowWin est)
Log Kaw used: -4.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7767
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6773 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6742 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7454
Biowin6 (MITI Non-Linear Model): 0.8004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3857
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): 25.6 Pa (0.192 mm Hg)
Log Koa (Koawin est ): 5.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-007
Octanol/air (Koa) model: 1.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.23E-006
Mackay model : 9.37E-006
Octanol/air (Koa) model: 1.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 247.8815 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.518 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.8E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 22.34
Log Koc: 1.349
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 = 0.644 (BCF = 4.41)
log Kow used: 1.75 (estimated)
Volatilization from Water:
Henry LC: 1.97E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 550 hours (22.92 days)
Half-Life from Model Lake : 4091 hours (170.4 days)
Removal In Wastewater Treatment:
Total removal: 2.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0762 1.04 1000
Water 36.6 900 1000
Soil 63.2 1.8e+003 1000
Sediment 0.11 8.1e+003 0
Persistence Time: 710 hr