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CAS Number: 2527-58-4
SMILES : O=C(c1c(cccc1)SSc2c(cccc2)C(=O)NC)NC
CHEM : Benzamide, 2,2'-dithiobis[N-methyl-
MOL FOR: C16 H16 N2 O2 S2
MOL WT : 332.44
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 576.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.56E-010 (Modified Grain method)
Subcooled liquid VP: 3.1E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.13E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 36.92
log Kow used: 2.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69.287 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.25E-014 atm-m3/mole (6.34E-009 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: 1.386E-014 atm-m3/mole (1.405E-009 Pa-m3/mole)
VP: 1.17E-012 mm Hg (source: MPBPVP)
WS: 36.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.73 (KowWin est)
Log Kaw used: -11.593 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.323
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0096
Biowin2 (Non-Linear Model) : 0.9752
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3561 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7790 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0430
Biowin6 (MITI Non-Linear Model): 0.0134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2223
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.13E-008 Pa (3.1E-010 mm Hg)
Log Koa (Koawin est ): 14.323
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 72.6
Octanol/air (Koa) model: 51.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 260.0339 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.616 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 336 L/kg (MCI method)
Log Koc: 2.526 (MCI method)
Koc : 85.71 L/kg (Kow method)
Log Koc: 1.933 (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 = 0.127 (BCF = 1.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9755 days (HL = 0.1058 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.376 (BCF = 23.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.376 (BAF = 23.77)
log Kow used: 2.73 (estimated)
Volatilization from Water:
Henry LC: 6.25E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.708E+010 hours (7.117E+008 days)
Half-Life from Model Lake : 1.863E+011 hours (7.764E+009 days)
Removal In Wastewater Treatment:
Total removal: 3.95 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.84 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00219 0.987 1000
Water 13.5 900 1000
Soil 86.2 1.8e+003 1000
Sediment 0.255 8.1e+003 0
Persistence Time: 1.7e+003 hr