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CAS Number: 17229-76-4
SMILES : CCCc1nc2ccccc2s1
CHEM : 2-propyl-1,3-benzothiazole
MOL FOR: C10 H11 N1 S1
MOL WT : 177.27
------------------------------ 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) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000618 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0824 (Modified Grain method)
Subcooled liquid VP: 0.00223 mm Hg (25 deg C, Mod-Grain method)
: 0.297 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 39.41
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.628 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.27E-007 atm-m3/mole (7.37E-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: 3.658E-006 atm-m3/mole (3.706E-001 Pa-m3/mole)
VP: 0.000618 mm Hg (source: MPBPVP)
WS: 39.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -4.527 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.227
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7178
Biowin2 (Non-Linear Model) : 0.7443
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7326 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5235 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2118
Biowin6 (MITI Non-Linear Model): 0.1435
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2790
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): 0.297 Pa (0.00223 mm Hg)
Log Koa (Koawin est ): 8.227
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-005
Octanol/air (Koa) model: 4.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000364
Mackay model : 0.000807
Octanol/air (Koa) model: 0.0033
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8589 E-12 cm3/molecule-sec
Half-Life = 0.539 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.463 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000585 (Junge-Pankow, Mackay avg)
0.0033 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4726 L/kg (MCI method)
Log Koc: 3.675 (MCI method)
Koc : 1625 L/kg (Kow method)
Log Koc: 3.211 (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 = 2.107 (BCF = 128 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6972 days (HL = 0.2008 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.866 (BCF = 73.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.866 (BAF = 73.44)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 7.27E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1074 hours (44.73 days)
Half-Life from Model Lake : 1.182E+004 hours (492.7 days)
Removal In Wastewater Treatment:
Total removal: 18.47 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.21 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 0.431 12.9 1000
Water 16.4 900 1000
Soil 78.7 1.8e+003 1000
Sediment 4.47 8.1e+003 0
Persistence Time: 1.15e+003 hr