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CAS Number: 54798-95-7
SMILES : s(c(ccc1)c2c1)c(n2)CCCC
CHEM : BENZOTHIAZOLE, 2-BUTYL-
MOL FOR: C11 H13 N1 S1
MOL WT : 191.29
------------------------------ 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) = 4.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000232 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0309 (Modified Grain method)
Subcooled liquid VP: 0.00104 mm Hg (25 deg C, Mod-Grain method)
: 0.138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.8
log Kow used: 4.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7175 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.66E-007 atm-m3/mole (9.78E-002 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: 4.562E-006 atm-m3/mole (4.622E-001 Pa-m3/mole)
VP: 0.000232 mm Hg (source: MPBPVP)
WS: 12.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.19 (KowWin est)
Log Kaw used: -4.403 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.593
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8196
Biowin2 (Non-Linear Model) : 0.9378
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9999 (weeks )
Biowin4 (Primary Survey Model) : 3.7723 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2195
Biowin6 (MITI Non-Linear Model): 0.1465
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0127
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): 0.139 Pa (0.00104 mm Hg)
Log Koa (Koawin est ): 8.593
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-005
Octanol/air (Koa) model: 9.62E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000781
Mackay model : 0.00173
Octanol/air (Koa) model: 0.00763
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.2719 E-12 cm3/molecule-sec
Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.034 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00125 (Junge-Pankow, Mackay avg)
0.00763 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8613 L/kg (MCI method)
Log Koc: 3.935 (MCI method)
Koc : 4326 L/kg (Kow method)
Log Koc: 3.636 (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 = 2.431 (BCF = 270 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5239 days (HL = 0.2993 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.073 (BCF = 118.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.073 (BAF = 118.3)
log Kow used: 4.19 (estimated)
Volatilization from Water:
Henry LC: 9.66E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 839.7 hours (34.99 days)
Half-Life from Model Lake : 9276 hours (386.5 days)
Removal In Wastewater Treatment:
Total removal: 39.44 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 39.01 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.937 12.1 1000
Water 22.3 360 1000
Soil 71 720 1000
Sediment 5.76 3.24e+003 0
Persistence Time: 505 hr