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: 33049-93-3
SMILES : CC(=CCSC(=O)C)C
CHEM : S-(3-methylbut-2-enyl) ethanethioate
MOL FOR: C7 H12 O1 S1
MOL WT : 144.23
------------------------------ 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) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 202.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.313 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 41.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1486
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5851.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-004 atm-m3/mole (2.04E+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: 3.997E-005 atm-m3/mole (4.050E+000 Pa-m3/mole)
VP: 0.313 mm Hg (source: MPBPVP)
WS: 1.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -2.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6789
Biowin2 (Non-Linear Model) : 0.7232
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8804 (weeks )
Biowin4 (Primary Survey Model) : 3.6396 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3399
Biowin6 (MITI Non-Linear Model): 0.2457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5498
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): 38.3 Pa (0.287 mm Hg)
Log Koa (Koawin est ): 4.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.84E-008
Octanol/air (Koa) model: 3.2E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.83E-006
Mackay model : 6.27E-006
Octanol/air (Koa) model: 2.56E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.1034 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.394 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.55E-006 (Junge-Pankow, Mackay avg)
2.56E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.99 L/kg (MCI method)
Log Koc: 1.146 (MCI method)
Koc : 65.87 L/kg (Kow method)
Log Koc: 1.819 (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 = 1.006 (BCF = 10.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4249 days (HL = 0.3759 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.039 (BCF = 10.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.039 (BAF = 10.95)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 0.000201 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.724 hours
Half-Life from Model Lake : 152.2 hours (6.343 days)
Removal In Wastewater Treatment:
Total removal: 10.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 8.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.208 0.52 1000
Water 43.3 360 1000
Soil 56.4 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 217 hr