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CAS Number: 10128-55-9
SMILES : O=C(OC(=Nc1cccc2)c(c(NS(=O)(=O)c(ccc(c3ccc4)c4)c3)ccc5)c5)c12
CHEM : 2-Naphthalenesulfonamide, N- 2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl -
MOL FOR: C24 H16 N2 O4 S1
MOL WT : 428.47
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 647.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 281.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 7.99E-013 (Modified Grain method)
Subcooled liquid VP: 4.13E-012 mm Hg (25 deg C, Mod-Grain method)
: 5.5E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.033
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0018451 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.89E-013 atm-m3/mole (9.01E-008 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: 3.275E-015 atm-m3/mole (3.318E-010 Pa-m3/mole)
VP: 6E-015 mm Hg (source: MPBPVP)
WS: 1.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -10.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7177
Biowin2 (Non-Linear Model) : 0.7318
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3925 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4585 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0955
Biowin6 (MITI Non-Linear Model): 0.0037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4235
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): 5.51E-010 Pa (4.13E-012 mm Hg)
Log Koa (Koawin est ): 14.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.45E+003
Octanol/air (Koa) model: 49
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 = 56.9122 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.255 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.028E+005 L/kg (MCI method)
Log Koc: 5.307 (MCI method)
Koc : 1363 L/kg (Kow method)
Log Koc: 3.134 (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 = 2.212 (BCF = 163 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7033 days (HL = 5.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.745 (BCF = 556.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.749 (BAF = 561.1)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 8.89E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.363E+009 hours (5.68E+007 days)
Half-Life from Model Lake : 1.487E+010 hours (6.197E+008 days)
Removal In Wastewater Treatment:
Total removal: 24.11 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.83 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 0.0732 4.51 1000
Water 5.42 900 1000
Soil 44.2 1.8e+003 1000
Sediment 50.3 8.1e+003 0
Persistence Time: 2.28e+003 hr