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CAS Num: 005418-86-0
SMILES : S(C)C(SC)SC
CHEM : METHANE, TRIS(METHYLTHIO)-
MOL FOR: C4 H10 S3
MOL WT : 154.30
------------------------------ 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) = 1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 205.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.272 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 36.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2060
log Kow used: 1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4441 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.94E-008 atm-m3/mole (9.06E-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: 2.681E-005 atm-m3/mole (2.716E+000 Pa-m3/mole)
VP: 0.272 mm Hg (source: MPBPVP)
WS: 2.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (KowWin est)
Log Kaw used: -5.437 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.247
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6741
Biowin2 (Non-Linear Model) : 0.6937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8582 (weeks )
Biowin4 (Primary Survey Model) : 3.6251 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2036
Biowin6 (MITI Non-Linear Model): 0.1223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4315
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6893
BioHC Half-Life (days) : 4.8899
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 33.3 Pa (0.25 mm Hg)
Log Koa (Koawin est ): 7.247
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-008
Octanol/air (Koa) model: 4.34E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-006
Mackay model : 7.2E-006
Octanol/air (Koa) model: 0.000347
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 928.9133 E-12 cm3/molecule-sec
Half-Life = 0.012 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.290 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.23E-006 (Junge-Pankow, Mackay avg)
0.000347 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 220.9 L/kg (MCI method)
Log Koc: 2.344 (MCI method)
Koc : 37.2 L/kg (Kow method)
Log Koc: 1.570 (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 = 0.862 (BCF = 7.285 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8318 days (HL = 0.1473 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.800 (BCF = 6.311)
Log BAF Arnot-Gobas method (upper trophic) = 0.800 (BAF = 6.311)
log Kow used: 1.81 (estimated)
Volatilization from Water:
Henry LC: 8.94E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8136 hours (339 days)
Half-Life from Model Lake : 8.886E+004 hours (3703 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0291 0.276 1000
Water 26.3 360 1000
Soil 73.4 720 1000
Sediment 0.27 3.24e+003 0
Persistence Time: 453 hr