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CAS Number: 2103-99-3
SMILES : CLc2ccc(c1nc(sc1)N)cc2
CHEM : 4-(4-chlorophenyl)-1,3-thiazol-2-amine
MOL FOR: C9 H7 CL1 N2 S1
MOL WT : 210.68
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.33E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00111 (Modified Grain method)
Subcooled liquid VP: 8.92E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0119 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 66.62
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 592.92 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.70E-011 atm-m3/mole (7.81E-006 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: 3.466E-008 atm-m3/mole (3.512E-003 Pa-m3/mole)
VP: 8.33E-006 mm Hg (source: MPBPVP)
WS: 66.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -8.502 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.732
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2311
Biowin2 (Non-Linear Model) : 0.0197
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3920 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2701 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0251
Biowin6 (MITI Non-Linear Model): 0.0121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3212
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): 0.0119 Pa (8.92E-005 mm Hg)
Log Koa (Koawin est ): 11.732
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000252
Octanol/air (Koa) model: 0.132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00903
Mackay model : 0.0198
Octanol/air (Koa) model: 0.914
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.9248 E-12 cm3/molecule-sec
Half-Life = 2.725 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 32.703 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0144 (Junge-Pankow, Mackay avg)
0.914 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2175 L/kg (MCI method)
Log Koc: 3.338 (MCI method)
Koc : 489.9 L/kg (Kow method)
Log Koc: 2.690 (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 = 1.801 (BCF = 63.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5310 days (HL = 0.2945 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.863 (BCF = 72.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.863 (BAF = 72.94)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 7.7E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.104E+007 hours (4.599E+005 days)
Half-Life from Model Lake : 1.204E+008 hours (5.017E+006 days)
Removal In Wastewater Treatment:
Total removal: 8.20 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.05 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 0.00057 65.4 1000
Water 11.3 900 1000
Soil 87.3 1.8e+003 1000
Sediment 1.39 8.1e+003 0
Persistence Time: 1.86e+003 hr