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CAS Number: 6540-86-9
SMILES : CSCSCSC
CHEM : methylsulfanyl-(methylsulfanylmethylsulfanyl)methane
MOL FOR: C4 H10 S3
MOL WT : 154.30
------------------------------ 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) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.15 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 374.8
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2649.9 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: 8.125E-005 atm-m3/mole (8.233E+000 Pa-m3/mole)
VP: 0.15 mm Hg (source: MPBPVP)
WS: 375 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (KowWin est)
Log Kaw used: -5.437 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.117
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) : 0.3527
Biowin6 (MITI Non-Linear Model): 0.2629
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7289
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6280
BioHC Half-Life (days) : 4.2462
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 18.7 Pa (0.14 mm Hg)
Log Koa (Koawin est ): 8.117
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-007
Octanol/air (Koa) model: 3.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-006
Mackay model : 1.29E-005
Octanol/air (Koa) model: 0.00256
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.8707 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.062 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.33E-006 (Junge-Pankow, Mackay avg)
0.00256 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 211.6 L/kg (Kow method)
Log Koc: 2.326 (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 = 1.434 (BCF = 27.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5710 days (HL = 0.2685 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.532 (BCF = 34.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.532 (BAF = 34.04)
log Kow used: 2.68 (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: 3.73 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.62 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.193 2.12 1000
Water 25.2 360 1000
Soil 74.4 720 1000
Sediment 0.275 3.24e+003 0
Persistence Time: 476 hr