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CAS Num: 000553-79-7

SMILES : Nc1cc(N(=O)(=O))ccc1OCCC

CHEM : 5-Nitro-2-propoxyaniline

MOL FOR: C9 H12 N2 O3

MOL WT : 196.21

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.53

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

Boiling Pt (deg C): 330.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 114.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000224 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0298 (Modified Grain method)

MP (exp database): 49 deg C

Subcooled liquid VP: 0.000371 mm Hg (25 deg C, Mod-Grain method)

: 0.0495 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 313.2

log Kow used: 2.53 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 136 mg/L (20 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 105.17 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)

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

Bond Method : 7.83E-010 atm-m3/mole (7.94E-005 Pa-m3/mole)

Group Method: 2.81E-008 atm-m3/mole (2.85E-003 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: 1.846E-007 atm-m3/mole (1.871E-002 Pa-m3/mole)

VP: 0.000224 mm Hg (source: MPBPVP)

WS: 313 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.53 (KowWin est)

Log Kaw used: -7.495 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.025

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2473

Biowin2 (Non-Linear Model) : 0.1251

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4029 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4250 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1023

Biowin6 (MITI Non-Linear Model): 0.0147

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2083

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): 0.0495 Pa (0.000371 mm Hg)

Log Koa (Koawin est ): 10.025

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

Mackay model : 6.06E-005

Octanol/air (Koa) model: 0.0026

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00219

Mackay model : 0.00483

Octanol/air (Koa) model: 0.172

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.5802 E-12 cm3/molecule-sec

Half-Life = 0.576 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.908 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00351 (Junge-Pankow, Mackay avg)

0.172 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 236.8 L/kg (MCI method)

Log Koc: 2.374 (MCI method)

Koc : 378.4 L/kg (Kow method)

Log Koc: 2.578 (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 v3.00):

Log BCF from regression-based method = 1.339 (BCF = 21.84 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9765 days (HL = 0.1056 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.273 (BCF = 18.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.273 (BAF = 18.77)

log Kow used: 2.53 (estimated)

Volatilization from Water:

Henry LC: 2.81E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.919E+004 hours (1216 days)

Half-Life from Model Lake : 3.185E+005 hours (1.327E+004 days)

Removal In Wastewater Treatment:

Total removal: 3.19 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.08 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 0.157 13.8 1000

Water 15.9 900 1000

Soil 83.7 1.8e+003 1000

Sediment 0.217 8.1e+003 0

Persistence Time: 1.43e+003 hr

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