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CAS Number: 37981-37-6
SMILES : CC=CSC=CC
CHEM : (E)-1-[(Z)-prop-1-enyl]sulfanylprop-1-ene
MOL FOR: C6 H10 S1
MOL WT : 114.21
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 153.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.43 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 457 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 464.4
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1684.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-002 atm-m3/mole (1.54E+003 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: 1.110E-003 atm-m3/mole (1.125E+002 Pa-m3/mole)
VP: 3.43 mm Hg (source: MPBPVP)
WS: 464 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -0.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.967
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6932
Biowin2 (Non-Linear Model) : 0.8001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9468 (weeks )
Biowin4 (Primary Survey Model) : 3.6830 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3980
Biowin6 (MITI Non-Linear Model): 0.3501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3828
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3358
BioHC Half-Life (days) : 2.1669
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 417 Pa (3.13 mm Hg)
Log Koa (Koawin est ): 2.967
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.19E-009
Octanol/air (Koa) model: 2.28E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-007
Mackay model : 5.75E-007
Octanol/air (Koa) model: 1.82E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.7720 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 129.9720 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
4.17E-007 (Junge-Pankow, Mackay avg)
1.82E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 248.3 L/kg (Kow method)
Log Koc: 2.395 (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 = 1.487 (BCF = 30.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0967 days (HL = 0.8004 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.711 (BCF = 51.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.711 (BAF = 51.44)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 0.0152 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.132 hours
Half-Life from Model Lake : 102 hours (4.248 days)
Removal In Wastewater Treatment:
Total removal: 85.73 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 1.93 percent
Total to Air: 83.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.38 2.05 1000
Water 65.2 360 1000
Soil 31.7 720 1000
Sediment 0.713 3.24e+003 0
Persistence Time: 95.2 hr