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CAS Number: 10190-99-5
SMILES : COc1cccc2c1cc(c3c2c4c(cc3C(=O)O([Na]))OCO4)N(=O)(=O)
CHEM :
MOL FOR: C17 H10 N1 O7 Na1
MOL WT : 363.26
------------------------------ 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) = 0.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 732.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 321.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37E-015 (Modified Grain method)
Subcooled liquid VP: 2.24E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.99E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 149.5
log Kow used: 0.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.094588 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.81E-016 atm-m3/mole (2.85E-011 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: 3.293E-020 atm-m3/mole (3.337E-015 Pa-m3/mole)
VP: 1.03E-017 mm Hg (source: MPBPVP)
WS: 150 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.04 (KowWin est)
Log Kaw used: -13.940 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.980
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8526
Biowin2 (Non-Linear Model) : 0.9920
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1889 (months )
Biowin4 (Primary Survey Model) : 3.4861 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5331
Biowin6 (MITI Non-Linear Model): 0.0787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7449
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): 2.99E-012 Pa (2.24E-014 mm Hg)
Log Koa (Koawin est ): 13.980
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E+006
Octanol/air (Koa) model: 23.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.8301 E-12 cm3/molecule-sec
Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.612 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2489 L/kg (MCI method)
Log Koc: 3.396 (MCI method)
Koc : 3.227 L/kg (Kow method)
Log Koc: 0.509 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3372 days (HL = 0.046 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.304 (BCF = 20.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.304 (BAF = 20.15)
log Kow used: 4.19 (estimated)
Volatilization from Water:
Henry LC: 2.81E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.971E+012 hours (1.655E+011 days)
Half-Life from Model Lake : 4.332E+013 hours (1.805E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.071 9.22 1000
Water 10.3 1.44e+003 1000
Soil 87.8 2.88e+003 1000
Sediment 1.81 1.3e+004 0
Persistence Time: 2.35e+003 hr