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CAS Number: 52868-85-6
SMILES : CCCSSSC=CC
CHEM : 1-(prop-1-en-1-yl)-3-propyltrisulfane
MOL FOR: C6 H12 S3
MOL WT : 180.34
------------------------------ 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) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0168 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.24 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 44.2
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68.724 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-002 atm-m3/mole (1.47E+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: 9.019E-005 atm-m3/mole (9.139E+000 Pa-m3/mole)
VP: 0.0168 mm Hg (source: MPBPVP)
WS: 44.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -0.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.847
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6617
Biowin2 (Non-Linear Model) : 0.6101
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8006 (weeks )
Biowin4 (Primary Survey Model) : 3.5875 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2877
Biowin6 (MITI Non-Linear Model): 0.1511
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5819
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6147
BioHC Half-Life (days) : 4.1184
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.23 Pa (0.0167 mm Hg)
Log Koa (Koawin est ): 3.847
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-006
Octanol/air (Koa) model: 1.73E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-005
Mackay model : 0.000108
Octanol/air (Koa) model: 1.38E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 516.8129 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 524.4129 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 14.901 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 14.685 Min (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):
7.82E-005 (Junge-Pankow, Mackay avg)
1.38E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 796 L/kg (MCI method)
Log Koc: 2.901 (MCI method)
Koc : 1385 L/kg (Kow method)
Log Koc: 3.141 (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 = 0.717 (BCF = 5.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1498 days (HL = 0.7082 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.251 (BCF = 178.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.251 (BAF = 178.2)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 0.0145 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.425 hours
Half-Life from Model Lake : 128.1 hours (5.339 days)
Removal In Wastewater Treatment:
Total removal: 86.12 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 9.86 percent
Total to Air: 76.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.352 0.492 1000
Water 42.1 360 1000
Soil 56.4 720 1000
Sediment 1.22 3.24e+003 0
Persistence Time: 148 hr