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CAS Number: 33229-34-4
SMILES : OCCNc1ccc(cc1N(=O)(=O))N(CCO)CCO
CHEM : Ethanol, 2,2 -[[4-[(2-hydroxyethyl)amino]-3-nitrophenyl]imino]bis-
MOL FOR: C12 H19 N3 O5
MOL WT : 285.30
------------------------------ 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) = -0.32
Log Kow (Exper. database match) = 1.70
Exper. Ref: IARC (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 475.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.78E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.71E-009 (Modified Grain method)
MP (exp database): 93-98 deg C
Subcooled liquid VP: 1.26E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.68E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 527.8
log Kow used: 1.70 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7699e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.56E-016 atm-m3/mole (6.65E-011 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.977E-014 atm-m3/mole (2.003E-009 Pa-m3/mole)
VP: 2.78E-011 mm Hg (source: MPBPVP)
WS: 528 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (exp database)
Log Kaw used: -13.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.272
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3439
Biowin2 (Non-Linear Model) : 0.0130
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4893 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3197 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2378
Biowin6 (MITI Non-Linear Model): 0.0143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4627
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): 1.68E-008 Pa (1.26E-010 mm Hg)
Log Koa (Koawin est ): 15.272
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 179
Octanol/air (Koa) model: 459
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.5144 E-12 cm3/molecule-sec
Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.959 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 14.22 L/kg (Kow method)
Log Koc: 1.153 (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 = 0.533 (BCF = 3.412 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5080 days (HL = 0.003105 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.238 (BCF = 1.729)
Log BAF Arnot-Gobas method (upper trophic) = 0.238 (BAF = 1.729)
log Kow used: 1.70 (expkow database)
Volatilization from Water:
Henry LC: 6.56E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.508E+012 hours (6.281E+010 days)
Half-Life from Model Lake : 1.645E+013 hours (6.852E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 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 4.59e-006 3.92 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr