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CAS Number: 89534-74-7
SMILES : CC=C(C)CSC
CHEM : (E)-2-methyl-1-methylsulfanylbut-2-ene
MOL FOR: C6 H12 S1
MOL WT : 116.22
------------------------------ 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) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 140.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -66.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.22 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 829 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 487.9
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 966.52 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-003 atm-m3/mole (2.57E+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: 1.950E-003 atm-m3/mole (1.975E+002 Pa-m3/mole)
VP: 6.22 mm Hg (source: MPBPVP)
WS: 488 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (KowWin est)
Log Kaw used: -0.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.705
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6922
Biowin2 (Non-Linear Model) : 0.7955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9423 (weeks )
Biowin4 (Primary Survey Model) : 3.6801 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4232
Biowin6 (MITI Non-Linear Model): 0.4223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5498
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3253
BioHC Half-Life (days) : 2.1149
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 763 Pa (5.72 mm Hg)
Log Koa (Koawin est ): 3.705
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.93E-009
Octanol/air (Koa) model: 1.24E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-007
Mackay model : 3.15E-007
Octanol/air (Koa) model: 9.96E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.2180 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.320 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):
2.28E-007 (Junge-Pankow, Mackay avg)
9.96E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 211 L/kg (MCI method)
Log Koc: 2.324 (MCI method)
Koc : 229.2 L/kg (Kow method)
Log Koc: 2.360 (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 = 1.465 (BCF = 29.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1393 days (HL = 0.7255 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.676 (BCF = 47.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.676 (BAF = 47.44)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 0.00253 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.35 hours
Half-Life from Model Lake : 105.1 hours (4.38 days)
Removal In Wastewater Treatment:
Total removal: 51.68 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 2.62 percent
Total to Air: 48.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.287 0.515 1000
Water 36.2 360 1000
Soil 63.2 720 1000
Sediment 0.359 3.24e+003 0
Persistence Time: 180 hr