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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