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CAS Number: 96-91-3
SMILES : Nc1cc(cc(N(=O)(=O))c1O)N(=O)(=O)
CHEM : Picramic acid
MOL FOR: C6 H5 N3 O5
MOL WT : 199.12
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.81
Log Kow (Exper. database match) = 0.93
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.39E-005 (Modified Grain method)
MP (exp database): 169 deg C
Subcooled liquid VP: 7.8E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00104 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7100
log Kow used: 0.93 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1400 mg/L (22 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 128.79 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitro Aromatic Amine
Phenols
Dinitrophenols
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.75E-012 atm-m3/mole (9.88E-007 Pa-m3/mole)
Group Method: 1.86E-014 atm-m3/mole (1.88E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.373E-012 atm-m3/mole (9.497E-007 Pa-m3/mole)
VP: 2.54E-007 mm Hg (source: MPBPVP)
WS: 7.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.93 (exp database)
Log Kaw used: -9.399 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.329
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0753
Biowin2 (Non-Linear Model) : 0.0029
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3414 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2750 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3325
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0200
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): 0.00104 Pa (7.8E-006 mm Hg)
Log Koa (Koawin est ): 10.329
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00288
Octanol/air (Koa) model: 0.00524
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0944
Mackay model : 0.187
Octanol/air (Koa) model: 0.295
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.7058 E-12 cm3/molecule-sec
Half-Life = 15.155 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.141 (Junge-Pankow, Mackay avg)
0.295 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 226.5 L/kg (MCI method)
Log Koc: 2.355 (MCI method)
Koc : 105.4 L/kg (Kow method)
Log Koc: 2.023 (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) = -2.4621 days (HL = 0.003451 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.020 (BCF = 1.048)
Log BAF Arnot-Gobas method (upper trophic) = 0.020 (BAF = 1.048)
log Kow used: 0.93 (expkow database)
Volatilization from Water:
Henry LC: 9.75E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.474E+007 hours (3.531E+006 days)
Half-Life from Model Lake : 9.244E+008 hours (3.852E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 9.3e-005 364 1000
Water 14.1 900 1000
Soil 85.7 1.8e+003 1000
Sediment 0.185 8.1e+003 0
Persistence Time: 1.72e+003 hr