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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

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