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CAS Number: 123-33-1
SMILES : C1=CC(=O)NNC1(=O)
CHEM : 3,6-Pyridazinedione, 1,2-dihydro-
MOL FOR: C4 H4 N2 O2
MOL WT : 112.09
------------------------------ 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) = -0.89
Log Kow (Exper. database match) = -0.84
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.68E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.9E-006 (Modified Grain method)
MP (exp database): 306 deg C
Subcooled liquid VP: 5.14E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00685 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.735e+004
log Kow used: -0.84 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4510 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.65E-011 atm-m3/mole (2.68E-006 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: 1.984E-013 atm-m3/mole (2.011E-008 Pa-m3/mole)
VP: 3.68E-008 mm Hg (source: MPBPVP)
WS: 2.74E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.84 (exp database)
Log Kaw used: -8.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.125
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6942
Biowin2 (Non-Linear Model) : 0.8049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9515 (weeks )
Biowin4 (Primary Survey Model) : 3.6860 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0181
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6890
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): 0.00685 Pa (5.14E-005 mm Hg)
Log Koa (Koawin est ): 8.125
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000438
Octanol/air (Koa) model: 3.27E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0156
Mackay model : 0.0338
Octanol/air (Koa) model: 0.00261
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2560 E-12 cm3/molecule-sec
Half-Life = 0.807 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.683 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.0247 (Junge-Pankow, Mackay avg)
0.00261 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.303 L/kg (MCI method)
Log Koc: 0.519 (MCI method)
Koc : 2.837 L/kg (Kow method)
Log Koc: 0.453 (Kow method)
Experimental Log Koc: 0.45 (database)
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) = -1.8850 days (HL = 0.01303 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8983)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8983)
log Kow used: -0.84 (expkow database)
Volatilization from Water:
Henry LC: 2.65E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.339E+007 hours (9.746E+005 days)
Half-Life from Model Lake : 2.552E+008 hours (1.063E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00145 17.2 1000
Water 35.3 360 1000
Soil 64.6 720 1000
Sediment 0.0695 3.24e+003 0
Persistence Time: 604 hr