This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 120-78-5
SMILES : n(c(c(s1)ccc2)c2)c1SSc(nc(c3ccc4)c4)s3
CHEM : Benzothiazole, 2,2 -dithiobis-
MOL FOR: C14 H8 N2 S4
MOL WT : 332.47
------------------------------ 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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 501.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.21E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.28E-008 (Modified Grain method)
MP (exp database): 180 deg C
Subcooled liquid VP: 2.55E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.4E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.06439
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 10 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.16811 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.34E-013 atm-m3/mole (2.37E-008 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: 4.219E-009 atm-m3/mole (4.275E-004 Pa-m3/mole)
VP: 6.21E-010 mm Hg (source: MPBPVP)
WS: 0.0644 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -11.019 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.679
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5893
Biowin2 (Non-Linear Model) : 0.1529
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4644 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3681 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2112
Biowin6 (MITI Non-Linear Model): 0.0022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0726
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): 3.4E-006 Pa (2.55E-008 mm Hg)
Log Koa (Koawin est ): 15.679
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.882
Octanol/air (Koa) model: 1.17E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.97
Mackay model : 0.986
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 315.2585 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.428 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.978 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.641E+005 L/kg (MCI method)
Log Koc: 5.751 (MCI method)
Koc : 1.107E+004 L/kg (Kow method)
Log Koc: 4.044 (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 = 1.400 (BCF = 25.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8641 days (HL = 0.1368 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.719 (BCF = 52.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.719 (BAF = 52.41)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 2.34E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.562E+009 hours (1.901E+008 days)
Half-Life from Model Lake : 4.977E+010 hours (2.074E+009 days)
Removal In Wastewater Treatment:
Total removal: 64.10 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.52 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 1.88e-005 0.814 1000
Water 2.8 900 1000
Soil 46.3 1.8e+003 1000
Sediment 50.9 8.1e+003 0
Persistence Time: 3.55e+003 hr