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CAS Number: 57093-94-4
SMILES : S(C)C(SC)CC
CHEM :
MOL FOR: C5 H12 S2
MOL WT : 136.27
------------------------------ 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) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 167.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.77 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 236 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 422.9
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1431.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-005 atm-m3/mole (1.50E+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: 7.505E-004 atm-m3/mole (7.604E+001 Pa-m3/mole)
VP: 1.77 mm Hg (source: MPBPVP)
WS: 423 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -3.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7453
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8980 (weeks )
Biowin4 (Primary Survey Model) : 3.6511 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3067
Biowin6 (MITI Non-Linear Model): 0.2650
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4575
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): 215 Pa (1.61 mm Hg)
Log Koa (Koawin est ): 5.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E-008
Octanol/air (Koa) model: 2.08E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.05E-007
Mackay model : 1.12E-006
Octanol/air (Koa) model: 1.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 152.0141 E-12 cm3/molecule-sec
Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.844 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.11E-007 (Junge-Pankow, Mackay avg)
1.66E-005 (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 : 224.7 L/kg (Kow method)
Log Koc: 2.352 (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 = 1.453 (BCF = 28.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4861 days (HL = 0.3265 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.580 (BCF = 38.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.580 (BAF = 38.02)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 1.48E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 47.37 hours (1.974 days)
Half-Life from Model Lake : 614.7 hours (25.61 days)
Removal In Wastewater Treatment:
Total removal: 4.64 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.73 percent
Total to Air: 0.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.192 1.69 1000
Water 25.8 360 1000
Soil 73.8 720 1000
Sediment 0.265 3.24e+003 0
Persistence Time: 440 hr