SMILES : CCCC(=O)SCC=C
CHEM : S-prop-2-en-1-yl butanethioate
MOL FOR: C7 H12 O1 S1
MOL WT : 144.23
------------------------------ 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) = 2.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 200.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.349 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1422
log Kow used: 2.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1665.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.44E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.658E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.05 (KowWin est)
Log Kaw used: -2.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.280
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) : 0.4503
Biowin6 (MITI Non-Linear Model): 0.4391
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6139
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): 42.5 Pa (0.319 mm Hg)
Log Koa (Koawin est ): 4.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-008
Octanol/air (Koa) model: 4.68E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.55E-006
Mackay model : 5.64E-006
Octanol/air (Koa) model: 3.74E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.8009 E-12 cm3/molecule-sec
Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.585 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 4.1E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 51.78
Log Koc: 1.714
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 = 0.880 (BCF = 7.581)
log Kow used: 2.05 (estimated)
Volatilization from Water:
Henry LC: 0.000144 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.83 hours
Half-Life from Model Lake : 167.3 hours (6.972 days)
Removal In Wastewater Treatment:
Total removal: 8.84 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 percent
Total to Air: 6.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.22 5.46 1000
Water 31.1 360 1000
Soil 67.5 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 310 hr