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CAS Number: 64216-20-2
SMILES : c1ccc2c(c1)nc(s2)C(NC(=O)NC(c3nc4ccccc4s3)S)S
CHEM : 1,3-bis[1,3-benzothiazol-2-yl(sulfanyl)methyl]urea
MOL FOR: C17 H14 N4 O1 S4
MOL WT : 418.57
------------------------------ 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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.51E-012 (Modified Grain method)
Subcooled liquid VP: 1.05E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.4E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.627
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.935 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Substituted Ureas
Amides
Benzyl Thiols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-017 atm-m3/mole (1.54E-012 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: 1.651E-014 atm-m3/mole (1.673E-009 Pa-m3/mole)
VP: 1.88E-014 mm Hg (source: MPBPVP)
WS: 0.627 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -15.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5483
Biowin2 (Non-Linear Model) : 0.0505
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2742 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2438 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4869
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1388
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): 1.4E-009 Pa (1.05E-011 mm Hg)
Log Koa (Koawin est ): 18.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E+003
Octanol/air (Koa) model: 3E+005
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 = 224.2969 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.572 Hrs
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 : 5.464E+005 L/kg (MCI method)
Log Koc: 5.738 (MCI method)
Koc : 291.3 L/kg (Kow method)
Log Koc: 2.464 (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 = 1.570 (BCF = 37.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.8109 days (HL = 0.0001546 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.628 (BCF = 4.248)
Log BAF Arnot-Gobas method (upper trophic) = 0.628 (BAF = 4.248)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 1.52E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.881E+013 hours (3.284E+012 days)
Half-Life from Model Lake : 8.597E+014 hours (3.582E+013 days)
Removal In Wastewater Treatment:
Total removal: 4.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.67 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 9.58e-006 1.14 1000
Water 2.83 900 1000
Soil 46.4 1.8e+003 1000
Sediment 50.7 8.1e+003 0
Persistence Time: 3.54e+003 hr