SMILES : S(Sc(cccc1)c1)c(cccc2)c2
CHEM : Disulfide, diphenyl
CAS NUM: 000882-33-7
MOL FOR: C12 H10 S2
MOL WT : 218.33
------------------------------ 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) = 4.31
Log Kow (Exper. database match) = 4.41
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 336.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000518 (Modified Grain method)
MP (exp database): 62 deg C
BP (exp database): 310 deg C
VP (exp database): 2.20E-04 mm Hg at 25 deg C
Subcooled liquid VP: 0.000511 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.019
log Kow used: 4.41 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0632 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.84E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.472E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (exp database)
Log Kaw used: -2.704 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8998
Biowin2 (Non-Linear Model) : 0.9709
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7607 (weeks )
Biowin4 (Primary Survey Model) : 3.5425 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1448
Biowin6 (MITI Non-Linear Model): 0.0707
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3181
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8745
BioHC Half-Life (days) : 7.4902
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0681 Pa (0.000511 mm Hg)
Log Koa (Koawin est ): 7.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.4E-005
Octanol/air (Koa) model: 3.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00159
Mackay model : 0.00351
Octanol/air (Koa) model: 0.000255
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 250.1414 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.513 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00255 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.083E+004
Log Koc: 4.319
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 = 2.696 (BCF = 496.2)
log Kow used: 4.41 (expkow database)
Volatilization from Water:
Henry LC: 4.84E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.13 hours (1.297 days)
Half-Life from Model Lake : 335.3 hours (13.97 days)
Removal In Wastewater Treatment:
Total removal: 52.03 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.37 percent
Total to Air: 1.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.115 1.03 1000
Water 20.6 360 1000
Soil 72.8 720 1000
Sediment 6.47 3.24e+003 0
Persistence Time: 475 hr