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CAS Num: 000123-77-3
SMILES : O=C(N=NC(=O)N)N
CHEM : Diazenedicarboxamide
MOL FOR: C2 H4 N4 O2
MOL WT : 116.08
------------------------------ 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) = -3.89
Log Kow (Exper. database match) = -1.70
Exper. Ref: VERSCHUEREN,K (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 312.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00136 (Modified Grain method)
MP (exp database): 212 dec deg C
VP (exp database): 1.88E-10 mm Hg (2.51E-008 Pa) at 20 deg C
Subcooled liquid VP: 1.33E-008 mm Hg (20 deg C, exp database VP )
: 1.77E-006 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.437e+005
log Kow used: -1.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 35 mg/L (20 deg C)
Exper. Ref: VERSCHUEREN,K (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.41E-016 atm-m3/mole (3.45E-011 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.20E-13 atm-m3/mole (8.31E-008 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: 1.084E-011 atm-m3/mole (1.099E-006 Pa-m3/mole)
VP: 1.02E-005 mm Hg (source: MPBPVP)
WS: 1.44E+005 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: -10.475 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.775
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6923
Biowin2 (Non-Linear Model) : 0.7958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9426 (weeks )
Biowin4 (Primary Survey Model) : 3.6803 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3668
Biowin6 (MITI Non-Linear Model): 0.3046
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 1.77E-006 Pa (1.33E-008 mm Hg)
Log Koa (Koawin est ): 8.775
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69
Octanol/air (Koa) model: 0.000146
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 0.0116
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.0000 E-12 cm3/molecule-sec
Half-Life = 5.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 64.176 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
0.0116 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 69.58 L/kg (MCI method)
Log Koc: 1.842 (MCI method)
Koc : 2.605 L/kg (Kow method)
Log Koc: 0.416 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.8670 days (HL = 1.358e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.70 (expkow database)
Volatilization from Water:
Henry LC: 8.2E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.693E+008 hours (3.205E+007 days)
Half-Life from Model Lake : 8.392E+009 hours (3.497E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.54e-005 128 1000
Water 20.5 360 1000
Soil 79.4 720 1000
Sediment 0.0959 3.24e+003 0
Persistence Time: 733 hr