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CAS Number: 4829-04-3
SMILES : S(CS1)CC1
CHEM : 1,3-DITHIOLANE
MOL FOR: C3 H6 S2
MOL WT : 106.20
------------------------------ 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) = 1.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 164 (Mean VP of Antoine & Grain methods)
MP (exp database): -50 deg C
BP (exp database): 175 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4063
log Kow used: 1.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12143 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.70E-006 atm-m3/mole (3.75E-001 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: 4.230E-005 atm-m3/mole (4.286E+000 Pa-m3/mole)
VP: 1.23 mm Hg (source: MPBPVP)
WS: 4.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.69 (KowWin est)
Log Kaw used: -3.820 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.510
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6970
Biowin2 (Non-Linear Model) : 0.8177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9645 (weeks )
Biowin4 (Primary Survey Model) : 3.6945 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4554
Biowin6 (MITI Non-Linear Model): 0.5422
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4760
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2761
BioHC Half-Life (days) : 18.8829
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 149 Pa (1.12 mm Hg)
Log Koa (Koawin est ): 5.510
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E-008
Octanol/air (Koa) model: 7.94E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.26E-007
Mackay model : 1.61E-006
Octanol/air (Koa) model: 6.35E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.2375 E-12 cm3/molecule-sec
Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.505 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.17E-006 (Junge-Pankow, Mackay avg)
6.35E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.99 L/kg (MCI method)
Log Koc: 1.903 (MCI method)
Koc : 29.27 L/kg (Kow method)
Log Koc: 1.466 (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 = 0.780 (BCF = 6.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0024 days (HL = 0.09945 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.670 (BCF = 4.675)
Log BAF Arnot-Gobas method (upper trophic) = 0.670 (BAF = 4.675)
log Kow used: 1.69 (estimated)
Volatilization from Water:
Henry LC: 3.7E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 164.1 hours (6.838 days)
Half-Life from Model Lake : 1877 hours (78.2 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.538 5.01 1000
Water 28.9 360 1000
Soil 70.4 720 1000
Sediment 0.147 3.24e+003 0
Persistence Time: 431 hr