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CAS Num: 002050-87-5
SMILES : S(SCC=C)SCC=C
CHEM : TRISULFIDE, DI-2-PROPENYL
MOL FOR: C6 H10 S3
MOL WT : 178.33
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 251.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0256 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.42 (Mean VP of Antoine & Grain methods)
BP (exp database): 112-22 @ 16 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 50.65
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.886 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.23E-003 atm-m3/mole (3.27E+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: 1.186E-004 atm-m3/mole (1.202E+001 Pa-m3/mole)
VP: 0.0256 mm Hg (source: MPBPVP)
WS: 50.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -0.879 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.439
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6626
Biowin2 (Non-Linear Model) : 0.6169
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8051 (weeks )
Biowin4 (Primary Survey Model) : 3.5905 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3176
Biowin6 (MITI Non-Linear Model): 0.1691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4469
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7819
BioHC Half-Life (days) : 6.0525
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.35 Pa (0.0251 mm Hg)
Log Koa (Koawin est ): 4.439
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.96E-007
Octanol/air (Koa) model: 6.75E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.24E-005
Mackay model : 7.17E-005
Octanol/air (Koa) model: 5.4E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 517.1704 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.891 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
5.2E-005 (Junge-Pankow, Mackay avg)
5.4E-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 : 1228 L/kg (Kow method)
Log Koc: 3.089 (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 = 0.679 (BCF = 4.772 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2573 days (HL = 0.553 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.162 (BCF = 145.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.162 (BAF = 145.4)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 0.00323 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.605 hours
Half-Life from Model Lake : 129.5 hours (5.395 days)
Removal In Wastewater Treatment:
Total removal: 60.55 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 10.71 percent
Total to Air: 49.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.158 0.476 1000
Water 23.9 360 1000
Soil 75.2 720 1000
Sediment 0.694 3.24e+003 0
Persistence Time: 268 hr