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CAS Number: 115695-20-0
SMILES : CSC1=CC2=Nc3ccccc3OC2=CC1(=O)
CHEM :
MOL FOR: C13 H9 N1 O2 S1
MOL WT : 243.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 381.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 143.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000193 (Modified Grain method)
Subcooled liquid VP: 2.28E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00305 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 555.2
log Kow used: 1.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96.461 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-009 atm-m3/mole (1.05E-004 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: 8.360E-010 atm-m3/mole (8.471E-005 Pa-m3/mole)
VP: 1.45E-006 mm Hg (source: MPBPVP)
WS: 555 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (KowWin est)
Log Kaw used: -7.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7705
Biowin2 (Non-Linear Model) : 0.7940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5809 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5516 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3470
Biowin6 (MITI Non-Linear Model): 0.1438
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0139
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): 0.00304 Pa (2.28E-005 mm Hg)
Log Koa (Koawin est ): 9.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000987
Octanol/air (Koa) model: 0.000514
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0344
Mackay model : 0.0732
Octanol/air (Koa) model: 0.0395
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.1804 E-12 cm3/molecule-sec
Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.472 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec
Half-Life = 1.091 Days (at 7E11 mol/cm3)
Half-Life = 26.194 Hrs
Fraction sorbed to airborne particulates (phi):
0.0538 (Junge-Pankow, Mackay avg)
0.0395 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1275 L/kg (MCI method)
Log Koc: 3.106 (MCI method)
Koc : 180 L/kg (Kow method)
Log Koc: 2.255 (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 = 0.955 (BCF = 9.007 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2325 days (HL = 0.5855 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.989 (BCF = 9.741)
Log BAF Arnot-Gobas method (upper trophic) = 0.989 (BAF = 9.741)
log Kow used: 1.95 (estimated)
Volatilization from Water:
Henry LC: 1.04E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.781E+005 hours (3.659E+004 days)
Half-Life from Model Lake : 9.579E+006 hours (3.991E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.20 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.11 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 0.0075 2.65 1000
Water 12 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.858 8.1e+003 0
Persistence Time: 1.76e+003 hr