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CAS Number: 88-75-5

SMILES : N(=O)(=O)c(c(O)ccc1)c1

CHEM : Phenol, 2-nitro-

MOL FOR: C6 H5 N1 O3

MOL WT : 139.11

------------------------------ 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) = 1.91

Log Kow (Exper. database match) = 1.79

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 261.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 70.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0477 (Modified Grain method)

VP (Pa, 25 deg C) : 6.36 (Modified Grain method)

MP (exp database): 44.8 deg C

BP (exp database): 216 deg C

VP (exp database): 1.13E-01 mm Hg (1.51E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.177 mm Hg (25 deg C, exp database VP )

: 23.6 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2500

log Kow used: 1.79 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2500 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1711.9 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.99E-006 atm-m3/mole (7.09E-001 Pa-m3/mole)

Group Method: 5.48E-009 atm-m3/mole (5.55E-004 Pa-m3/mole)

Exper Database: 1.28E-05 atm-m3/mole (1.30E+000 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: 3.492E-006 atm-m3/mole (3.539E-001 Pa-m3/mole)

VP: 0.0477 mm Hg (source: MPBPVP)

WS: 2.5E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.79 (exp database)

Log Kaw used: -3.281 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.071

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4921

Biowin2 (Non-Linear Model) : 0.3620

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7785 (weeks )

Biowin4 (Primary Survey Model) : 3.5783 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2078

Biowin6 (MITI Non-Linear Model): 0.0509

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3210

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): 23.6 Pa (0.177 mm Hg)

Log Koa (Koawin est ): 5.071

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.27E-007

Octanol/air (Koa) model: 2.89E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.59E-006

Mackay model : 1.02E-005

Octanol/air (Koa) model: 2.31E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.3052 E-12 cm3/molecule-sec

Half-Life = 2.484 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 29.813 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.38E-006 (Junge-Pankow, Mackay avg)

2.31E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 296.7 L/kg (MCI method)

Log Koc: 2.472 (MCI method)

Koc : 200 L/kg (Kow method)

Log Koc: 2.301 (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 = 0.848 (BCF = 7.048 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2004 days (HL = 0.06304 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.691 (BCF = 4.912)

Log BAF Arnot-Gobas method (upper trophic) = 0.691 (BAF = 4.912)

log Kow used: 1.79 (expkow database)

Volatilization from Water:

Henry LC: 1.28E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 55.15 hours (2.298 days)

Half-Life from Model Lake : 700.6 hours (29.19 days)

Removal In Wastewater Treatment:

Total removal: 2.79 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.99 percent

Total to Air: 0.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.58 285 1000

Water 24.4 360 1000

Soil 69.7 720 1000

Sediment 0.315 3.24e+003 0

Persistence Time: 481 hr

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