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CAS Number: 68844-99-5
SMILES : S(SSC)C(C)C
CHEM : Trisulfide, methyl 1-methylethyl
MOL FOR: C4 H10 S3
MOL WT : 154.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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 v1.42):
Water Solubility at 25 deg C (mg/L): 305.6
log Kow used: 2.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 528.25 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.30E-003 atm-m3/mole (3.34E+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: 1.807E-004 atm-m3/mole (1.831E+001 Pa-m3/mole)
VP: 0.272 mm Hg (source: MPBPVP)
WS: 306 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (KowWin est)
Log Kaw used: -0.870 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.650
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 ): 3.650
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-008
Octanol/air (Koa) model: 1.1E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-006
Mackay model : 7.2E-006
Octanol/air (Koa) model: 8.77E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 466.5274 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.507 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.23E-006 (Junge-Pankow, Mackay avg)
8.77E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 201.6 L/kg (MCI method)
Log Koc: 2.304 (MCI method)
Koc : 258.4 L/kg (Kow method)
Log Koc: 2.412 (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 = 0.162 (BCF = 1.453 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5336 days (HL = 0.2927 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.615 (BCF = 41.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.615 (BAF = 41.25)
log Kow used: 2.78 (estimated)
Volatilization from Water:
Henry LC: 0.0033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.488 hours
Half-Life from Model Lake : 120.4 hours (5.016 days)
Removal In Wastewater Treatment:
Total removal: 57.89 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 2.70 percent
Total to Air: 55.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.362 0.55 1000
Water 40.8 360 1000
Soil 58.4 720 1000
Sediment 0.392 3.24e+003 0
Persistence Time: 157 hr