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CAS Num: 004032-80-8
SMILES : S(Sc(c(ccc1)C)c1)c(c(ccc2)C)c2
CHEM : Disulfide, bis(2-methylphenyl)
MOL FOR: C14 H14 S2
MOL WT : 246.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 5.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 360.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0015 (Modified Grain method)
Subcooled liquid VP: 7.48E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00998 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6042
log Kow used: 5.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10676 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.90E-005 atm-m3/mole (5.98E+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: 6.010E-006 atm-m3/mole (6.089E-001 Pa-m3/mole)
VP: 1.12E-005 mm Hg (source: MPBPVP)
WS: 0.604 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.40 (KowWin est)
Log Kaw used: -2.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.018
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7396
Biowin2 (Non-Linear Model) : 0.6602
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5050 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3552 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1278
Biowin6 (MITI Non-Linear Model): 0.0469
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6709
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8644
BioHC Half-Life (days) : 7.3173
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00997 Pa (7.48E-005 mm Hg)
Log Koa (Koawin est ): 8.018
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000301
Octanol/air (Koa) model: 2.56E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0107
Mackay model : 0.0235
Octanol/air (Koa) model: 0.00204
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 256.0918 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.501 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0171 (Junge-Pankow, Mackay avg)
0.00204 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.475E+004 L/kg (MCI method)
Log Koc: 4.651 (MCI method)
Koc : 4.856E+004 L/kg (Kow method)
Log Koc: 4.686 (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 = 1.890 (BCF = 77.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9485 days (HL = 8.882 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.458 (BCF = 2868)
Log BAF Arnot-Gobas method (upper trophic) = 3.709 (BAF = 5117)
log Kow used: 5.40 (estimated)
Volatilization from Water:
Henry LC: 5.9E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.18 hours
Half-Life from Model Lake : 319 hours (13.29 days)
Removal In Wastewater Treatment:
Total removal: 86.95 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.97 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0421 1 1000
Water 10.1 900 1000
Soil 64.9 1.8e+003 1000
Sediment 24.9 8.1e+003 0
Persistence Time: 1.33e+003 hr