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CAS Number: 936-46-9
SMILES : s(nc1)cc1c(ccc2)cc2
CHEM : ISOTHIAZOLE, 4-PHENYL-
MOL FOR: C9 H7 N1 S1
MOL WT : 161.22
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.159 (Modified Grain method)
Subcooled liquid VP: 0.00373 mm Hg (25 deg C, Mod-Grain method)
: 0.497 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 298.7
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 189.62 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.29E-006 atm-m3/mole (3.33E-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: 8.451E-007 atm-m3/mole (8.563E-002 Pa-m3/mole)
VP: 0.00119 mm Hg (source: MPBPVP)
WS: 299 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -3.871 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7989
Biowin2 (Non-Linear Model) : 0.9254
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8649 (weeks )
Biowin4 (Primary Survey Model) : 3.6200 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2900
Biowin6 (MITI Non-Linear Model): 0.2163
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3863
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): 0.497 Pa (0.00373 mm Hg)
Log Koa (Koawin est ): 6.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.03E-006
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000218
Mackay model : 0.000482
Octanol/air (Koa) model: 8.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.8195 E-12 cm3/molecule-sec
Half-Life = 1.838 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.056 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00035 (Junge-Pankow, Mackay avg)
8.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2814 L/kg (MCI method)
Log Koc: 3.449 (MCI method)
Koc : 248.3 L/kg (Kow method)
Log Koc: 2.395 (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 = 1.486 (BCF = 30.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7102 days (HL = 0.1949 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.528 (BCF = 33.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.528 (BAF = 33.7)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 3.29E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 227.3 hours (9.469 days)
Half-Life from Model Lake : 2586 hours (107.7 days)
Removal In Wastewater Treatment:
Total removal: 4.27 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.98 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.54 44.1 1000
Water 23.3 360 1000
Soil 72 720 1000
Sediment 2.09 3.24e+003 0
Persistence Time: 492 hr