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CAS Num: 042848-06-6
SMILES : S(C)C=CC
CHEM : 1-PROPENE, 1-(METHYLTHIO)-, (E)-
MOL FOR: C4 H8 S1
MOL WT : 88.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 1.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 100.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -82.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 36.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.92E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2508
log Kow used: 1.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6970.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.45E-003 atm-m3/mole (3.50E+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: 1.707E-003 atm-m3/mole (1.730E+002 Pa-m3/mole)
VP: 36.9 mm Hg (source: MPBPVP)
WS: 2.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.99 (KowWin est)
Log Kaw used: -0.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7056
Biowin2 (Non-Linear Model) : 0.8528
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0043 (weeks )
Biowin4 (Primary Survey Model) : 3.7205 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4630
Biowin6 (MITI Non-Linear Model): 0.5190
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5299
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3491
BioHC Half-Life (days) : 2.2342
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.67E+003 Pa (35 mm Hg)
Log Koa (Koawin est ): 2.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.43E-010
Octanol/air (Koa) model: 1.7E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.32E-008
Mackay model : 5.14E-008
Octanol/air (Koa) model: 1.36E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.2968 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 66.8968 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.165 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.919 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.73E-008 (Junge-Pankow, Mackay avg)
1.36E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.17 L/kg (MCI method)
Log Koc: 1.858 (MCI method)
Koc : 53.3 L/kg (Kow method)
Log Koc: 1.727 (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 = 0.981 (BCF = 9.562 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4634 days (HL = 0.344 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.002 (BCF = 10.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.002 (BAF = 10.05)
log Kow used: 1.99 (estimated)
Volatilization from Water:
Henry LC: 0.00345 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.118 hours
Half-Life from Model Lake : 90.93 hours (3.789 days)
Removal In Wastewater Treatment:
Total removal: 58.39 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.18 percent
Total to Air: 57.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.77 3.97 1000
Water 58.1 360 1000
Soil 37.9 720 1000
Sediment 0.277 3.24e+003 0
Persistence Time: 111 hr