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CAS Number: 122156-02-9
SMILES : CC=CSSCC=C
CHEM : 3-[(E)-prop-1-enyl]disulfanylprop-1-ene
MOL FOR: C6 H10 S2
MOL WT : 146.27
------------------------------ 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) = 3.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 205.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.28 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 37.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 82.99
log Kow used: 3.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 72.481 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.00E-003 atm-m3/mole (7.10E+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: 6.493E-004 atm-m3/mole (6.579E+001 Pa-m3/mole)
VP: 0.28 mm Hg (source: MPBPVP)
WS: 83 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.49 (KowWin est)
Log Kaw used: -0.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6779
Biowin2 (Non-Linear Model) : 0.7174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8759 (weeks )
Biowin4 (Primary Survey Model) : 3.6367 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3578
Biowin6 (MITI Non-Linear Model): 0.2487
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4149
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5589
BioHC Half-Life (days) : 3.6215
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 34.3 Pa (0.257 mm Hg)
Log Koa (Koawin est ): 4.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-008
Octanol/air (Koa) model: 2.65E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.16E-006
Mackay model : 7E-006
Octanol/air (Koa) model: 2.12E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 315.1212 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 322.7212 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 24.439 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.863 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.768750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 932.997 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 705.984 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.08E-006 (Junge-Pankow, Mackay avg)
2.12E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 436.8 L/kg (MCI method)
Log Koc: 2.640 (MCI method)
Koc : 1068 L/kg (Kow method)
Log Koc: 3.029 (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 = 0.627 (BCF = 4.235 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0771 days (HL = 0.8373 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.227 (BCF = 168.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.227 (BAF = 168.5)
log Kow used: 3.49 (estimated)
Volatilization from Water:
Henry LC: 0.007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.335 hours
Half-Life from Model Lake : 116 hours (4.832 days)
Removal In Wastewater Treatment:
Total removal: 75.18 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 8.39 percent
Total to Air: 66.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.513 0.774 1000
Water 40.1 360 1000
Soil 58.7 720 1000
Sediment 0.705 3.24e+003 0
Persistence Time: 157 hr