SMILES : S(SC)C
CHEM : Disulfide, dimethyl
CAS NUM: 000624-92-0
MOL FOR: C2 H6 S2
MOL WT : 94.19
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.87
Log Kow (Exper. database match) = 1.77
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 113.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 24.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -85 deg C
BP (exp database): 109.8 deg C
VP (exp database): 2.87E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3739
log Kow used: 1.77 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3000 mg/L (25 deg C)
Exper. Ref: derived from experimental HLC data
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2867.6 mg/L
Wat Sol (Exper. database match) = 3000.00
Exper. Ref: derived from experimental HLC data
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.21E-003 atm-m3/mole
Group Method: Incomplete
Exper Database: 1.21E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.121E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (exp database)
Log Kaw used: -1.306 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.076
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7027
Biowin2 (Non-Linear Model) : 0.8417
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9910 (weeks )
Biowin4 (Primary Survey Model) : 3.7118 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4327
Biowin6 (MITI Non-Linear Model): 0.4614
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4288
BioHC Half-Life (days) : 2.6841
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.83E+003 Pa (28.7 mm Hg)
Log Koa (Koawin est ): 3.076
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.84E-010
Octanol/air (Koa) model: 2.92E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.83E-008
Mackay model : 6.27E-008
Octanol/air (Koa) model: 2.34E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 227.1216 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.565 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.55E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 43.79
Log Koc: 1.641
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.663 (BCF = 4.602)
log Kow used: 1.77 (expkow database)
Volatilization from Water:
Henry LC: 0.00121 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.54 hours
Half-Life from Model Lake : 97.3 hours (4.054 days)
Removal In Wastewater Treatment:
Total removal: 34.61 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.45 percent
Total to Air: 33.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 1.13 1000
Water 58.1 360 1000
Soil 40.8 720 1000
Sediment 0.165 3.24e+003 0
Persistence Time: 119 hr