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CAS Number: 95-33-0
SMILES : n(c(c(s1)ccc2)c2)c1SNC(CCCC3)C3
CHEM : 2-Benzothiazolesulfenamide, N-cyclohexyl-
MOL FOR: C13 H16 N2 S2
MOL WT : 264.41
------------------------------ 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) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 151.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000238 (Modified Grain method)
MP (exp database): 98 deg C
Subcooled liquid VP: 9.15E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00122 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.39
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 819.19 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.58E-010 atm-m3/mole (6.67E-005 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: 2.911E-008 atm-m3/mole (2.950E-003 Pa-m3/mole)
VP: 1.79E-006 mm Hg (source: MPBPVP)
WS: 21.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: -7.570 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.040
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6217
Biowin2 (Non-Linear Model) : 0.3217
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6149 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4663 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0695
Biowin6 (MITI Non-Linear Model): 0.0273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1063
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): 0.00122 Pa (9.15E-006 mm Hg)
Log Koa (Koawin est ): 11.040
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00246
Octanol/air (Koa) model: 0.0269
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0816
Mackay model : 0.164
Octanol/air (Koa) model: 0.683
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.4902 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.615 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.123 (Junge-Pankow, Mackay avg)
0.683 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.335E+004 L/kg (MCI method)
Log Koc: 4.125 (MCI method)
Koc : 306.8 L/kg (Kow method)
Log Koc: 2.487 (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 = 1.956 (BCF = 90.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6079 days (HL = 0.2466 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.891 (BCF = 77.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.891 (BAF = 77.81)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 6.58E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.447E+006 hours (6.029E+004 days)
Half-Life from Model Lake : 1.578E+007 hours (6.577E+005 days)
Removal In Wastewater Treatment:
Total removal: 12.37 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.19 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 0.00446 3.23 1000
Water 10.2 900 1000
Soil 82 1.8e+003 1000
Sediment 7.85 8.1e+003 0
Persistence Time: 1.95e+003 hr