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CAS Number: 75-52-5
SMILES : N(=O)(=O)C
CHEM : Methane, nitro-
MOL FOR: C1 H3 N1 O2
MOL WT : 61.04
------------------------------ 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) = -0.04
Log Kow (Exper. database match) = -0.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 66.47 (Adapted Stein & Brown method)
Melting Pt (deg C): -51.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 35.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.76E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -28.5 deg C
BP (exp database): 101.1 deg C
VP (exp database): 3.58E+01 mm Hg (4.77E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.112e+005
log Kow used: -0.35 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.11e+005 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1353e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.21E-005 atm-m3/mole (4.27E+000 Pa-m3/mole)
Group Method: 2.74E-005 atm-m3/mole (2.78E+000 Pa-m3/mole)
Exper Database: 2.86E-05 atm-m3/mole (2.90E+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: 2.578E-005 atm-m3/mole (2.613E+000 Pa-m3/mole)
VP: 35.7 mm Hg (source: MPBPVP)
WS: 1.11E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.35 (exp database)
Log Kaw used: -2.932 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.582
Log Koa (experimental database): 2.530
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7185
Biowin2 (Non-Linear Model) : 0.8949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0643 (weeks )
Biowin4 (Primary Survey Model) : 3.7597 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5310
Biowin6 (MITI Non-Linear Model): 0.6863
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7565
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.77E+003 Pa (35.8 mm Hg)
Log Koa (Exp database): 2.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.28E-010
Octanol/air (Koa) model: 8.32E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.27E-008
Mackay model : 5.03E-008
Octanol/air (Koa) model: 6.65E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.1300 E-12 cm3/molecule-sec
Half-Life = 82.277 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.65E-008 (Junge-Pankow, Mackay avg)
6.65E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.32 L/kg (MCI method)
Log Koc: 1.014 (MCI method)
Koc : 8.925 L/kg (Kow method)
Log Koc: 0.951 (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) = -1.5561 days (HL = 0.02779 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9181)
Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9181)
log Kow used: -0.35 (expkow database)
Volatilization from Water:
Henry LC: 2.86E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 16.79 hours
Half-Life from Model Lake : 248.7 hours (10.36 days)
Removal In Wastewater Treatment:
Total removal: 3.37 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 1.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.5 1.97e+003 1000
Water 37 360 1000
Soil 52.4 720 1000
Sediment 0.0838 3.24e+003 0
Persistence Time: 374 hr