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CAS Number: 68427-35-0
SMILES : O=C1C(c3nc4cc(S(=O)(=O)N)ccc4o3)=Cc2ccc(N(CC)CC)cc2O1
CHEM : 5-Benzoxazolesulfonamide, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3
-yl]-
MOL FOR: C20 H19 N3 O5 S1
MOL WT : 413.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 608.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 263.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.49E-011 (Modified Grain method)
Subcooled liquid VP: 4.52E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.03E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.13
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.62 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.71E-017 atm-m3/mole (8.83E-012 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: 3.557E-015 atm-m3/mole (3.604E-010 Pa-m3/mole)
VP: 1.12E-013 mm Hg (source: MPBPVP)
WS: 17.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -14.448 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.988
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5196
Biowin2 (Non-Linear Model) : 0.2678
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1709 (months )
Biowin4 (Primary Survey Model) : 3.1922 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1038
Biowin6 (MITI Non-Linear Model): 0.0021
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8202
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): 6.03E-009 Pa (4.52E-011 mm Hg)
Log Koa (Koawin est ): 16.988
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 498
Octanol/air (Koa) model: 2.39E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.0329 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.668 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
Half-Life = 0.045 Days (at 7E11 mol/cm3)
Half-Life = 1.091 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.772E+004 L/kg (MCI method)
Log Koc: 4.248 (MCI method)
Koc : 229.5 L/kg (Kow method)
Log Koc: 2.361 (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 = 1.342 (BCF = 22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6326 days (HL = 0.0233 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.863 (BCF = 7.292)
Log BAF Arnot-Gobas method (upper trophic) = 0.863 (BAF = 7.292)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 8.71E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.367E+013 hours (5.695E+011 days)
Half-Life from Model Lake : 1.491E+014 hours (6.213E+012 days)
Removal In Wastewater Treatment:
Total removal: 3.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.11 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 1.33e-005 0.601 1000
Water 7.35 1.44e+003 1000
Soil 82.7 2.88e+003 1000
Sediment 9.94 1.3e+004 0
Persistence Time: 3.17e+003 hr