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CAS Number: 195203-59-9
SMILES : CC(SC)SSCC=C
CHEM :
MOL FOR: C6 H12 S3
MOL WT : 180.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0421 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.62 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 96.94
log Kow used: 3.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.868 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.26E-005 atm-m3/mole (2.29E+000 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: 1.031E-004 atm-m3/mole (1.044E+001 Pa-m3/mole)
VP: 0.0421 mm Hg (source: MPBPVP)
WS: 96.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.22 (KowWin est)
Log Kaw used: -3.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.254
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) : 0.1938
Biowin6 (MITI Non-Linear Model): 0.0974
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3165
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8327
BioHC Half-Life (days) : 6.8025
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.4 Pa (0.0405 mm Hg)
Log Koa (Koawin est ): 6.254
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.56E-007
Octanol/air (Koa) model: 4.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.01E-005
Mackay model : 4.44E-005
Octanol/air (Koa) model: 3.52E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 379.5429 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.290 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.23E-005 (Junge-Pankow, Mackay avg)
3.52E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 700.8 L/kg (MCI method)
Log Koc: 2.846 (MCI method)
Koc : 622.6 L/kg (Kow method)
Log Koc: 2.794 (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 v3.01):
Log BCF from regression-based method = 0.453 (BCF = 2.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3892 days (HL = 0.4082 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.937 (BCF = 86.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.937 (BAF = 86.42)
log Kow used: 3.22 (estimated)
Volatilization from Water:
Henry LC: 2.26E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 36.16 hours (1.507 days)
Half-Life from Model Lake : 507.1 hours (21.13 days)
Removal In Wastewater Treatment:
Total removal: 9.16 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.87 percent
Total to Air: 1.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.075 0.657 1000
Water 24 360 1000
Soil 75.3 720 1000
Sediment 0.625 3.24e+003 0
Persistence Time: 449 hr