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CAS Number: 20614-71-5
SMILES : CCCCCc1nc2ccccc2s1
CHEM : 2-pentyl-1,3-benzothiazole
MOL FOR: C12 H15 N1 S1
MOL WT : 205.32
------------------------------ 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) = 4.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.11E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0122 (Modified Grain method)
Subcooled liquid VP: 0.000502 mm Hg (25 deg C, Mod-Grain method)
: 0.0669 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.134
log Kow used: 4.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4054 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-006 atm-m3/mole (1.30E-001 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: 5.953E-006 atm-m3/mole (6.032E-001 Pa-m3/mole)
VP: 9.11E-005 mm Hg (source: MPBPVP)
WS: 4.13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.68 (KowWin est)
Log Kaw used: -4.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8129
Biowin2 (Non-Linear Model) : 0.9251
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9689 (weeks )
Biowin4 (Primary Survey Model) : 3.7521 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2271
Biowin6 (MITI Non-Linear Model): 0.1496
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0132
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): 0.0669 Pa (0.000502 mm Hg)
Log Koa (Koawin est ): 8.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.48E-005
Octanol/air (Koa) model: 0.000224
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00162
Mackay model : 0.00357
Octanol/air (Koa) model: 0.0176
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6850 E-12 cm3/molecule-sec
Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.658 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00259 (Junge-Pankow, Mackay avg)
0.0176 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.57E+004 L/kg (MCI method)
Log Koc: 4.196 (MCI method)
Koc : 1.152E+004 L/kg (Kow method)
Log Koc: 4.061 (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 = 2.755 (BCF = 569.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3848 days (HL = 0.4123 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.227 (BCF = 168.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.227 (BAF = 168.6)
log Kow used: 4.68 (estimated)
Volatilization from Water:
Henry LC: 1.28E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 656.9 hours (27.37 days)
Half-Life from Model Lake : 7286 hours (303.6 days)
Removal In Wastewater Treatment:
Total removal: 65.06 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.45 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.87 11.3 1000
Water 21.2 360 1000
Soil 68.2 720 1000
Sediment 9.75 3.24e+003 0
Persistence Time: 521 hr