SMILES : O=C(SC)CC(C)C
CHEM : Butanethioic acid, 3-methyl-, S-methyl ester
CAS NUM: 023747-45-7
MOL FOR: C6 H12 O1 S1
MOL WT : 132.22
------------------------------ 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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 169.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3701
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8514.7 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.46E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.615E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -2.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6846
Biowin2 (Non-Linear Model) : 0.7561
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9070 (weeks )
Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3188
Biowin6 (MITI Non-Linear Model): 0.2883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4575
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): 196 Pa (1.47 mm Hg)
Log Koa (Koawin est ): 3.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-008
Octanol/air (Koa) model: 1.71E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-007
Mackay model : 1.22E-006
Octanol/air (Koa) model: 1.37E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.3198 E-12 cm3/molecule-sec
Half-Life = 1.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.437 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.89E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 23.53
Log Koc: 1.372
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 = 0.550 (BCF = 3.548)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 0.000146 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.28 hours
Half-Life from Model Lake : 159.5 hours (6.647 days)
Removal In Wastewater Treatment:
Total removal: 8.67 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 6.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.54 24.9 1000
Water 38 360 1000
Soil 56.4 720 1000
Sediment 0.0968 3.24e+003 0
Persistence Time: 267 hr