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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

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