This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 67233-85-6
SMILES : COc1c(cc(cc1)N(=O)(=O))O([Na])
CHEM :
MOL FOR: C7 H6 N1 O4 Na1
MOL WT : 191.12
------------------------------ 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) = -1.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 518.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.43E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.9E-009 (Modified Grain method)
Subcooled liquid VP: 9.31E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.24E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.425e+005
log Kow used: -1.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 611.27 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-010 atm-m3/mole (2.36E-005 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: 7.705E-017 atm-m3/mole (7.807E-012 Pa-m3/mole)
VP: 7.43E-011 mm Hg (source: MPBPVP)
WS: 2.43E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.27 (KowWin est)
Log Kaw used: -8.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6097
Biowin2 (Non-Linear Model) : 0.7782
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6541 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3059
Biowin6 (MITI Non-Linear Model): 0.0711
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5149
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): 1.24E-006 Pa (9.31E-009 mm Hg)
Log Koa (Koawin est ): 6.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.42
Octanol/air (Koa) model: 1.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.000111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.1544 E-12 cm3/molecule-sec
Half-Life = 3.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 40.690 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.000111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 190.1 L/kg (MCI method)
Log Koc: 2.279 (MCI method)
Koc : 4.618 L/kg (Kow method)
Log Koc: 0.664 (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 = 0.810 (BCF = 6.464 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9692 days (HL = 0.1074 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.712 (BCF = 5.151)
Log BAF Arnot-Gobas method (upper trophic) = 0.712 (BAF = 5.151)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 2.33E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.474E+006 hours (1.447E+005 days)
Half-Life from Model Lake : 3.79E+007 hours (1.579E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.169 81.4 1000
Water 15.2 900 1000
Soil 84.4 1.8e+003 1000
Sediment 0.171 8.1e+003 0
Persistence Time: 1.6e+003 hr