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CAS Number: 41394-05-2
SMILES : c1ccccc1C2=NN=C(C)N(N)C2(=O)
CHEM : Metamitron
MOL FOR: C10 H10 N4 O1
MOL WT : 202.22
------------------------------ 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) = 1.44
Log Kow (Exper. database match) = 0.83
Exper. Ref: KAUNE,A ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.44E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.92E-005 (Modified Grain method)
MP (exp database): 166.9 deg C
VP (exp database): 6.45E-09 mm Hg (8.60E-007 Pa) at 20 deg C
Subcooled liquid VP: 1.63E-007 mm Hg (20 deg C, exp database VP )
: 2.18E-005 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8334
log Kow used: 0.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1800 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39676 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.85E-012 atm-m3/mole (5.92E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 9.53E-13 atm-m3/mole (9.66E-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: 2.375E-011 atm-m3/mole (2.407E-006 Pa-m3/mole)
VP: 7.44E-007 mm Hg (source: MPBPVP)
WS: 8.33E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (exp database)
Log Kaw used: -10.409 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.239
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7794
Biowin2 (Non-Linear Model) : 0.8739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7743 (weeks )
Biowin4 (Primary Survey Model) : 3.5609 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2209
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4975
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): 2.17E-005 Pa (1.63E-007 mm Hg)
Log Koa (Koawin est ): 11.239
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.138
Octanol/air (Koa) model: 0.0426
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.833
Mackay model : 0.917
Octanol/air (Koa) model: 0.773
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.4630 E-12 cm3/molecule-sec
Half-Life = 0.550 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.595 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.875 (Junge-Pankow, Mackay avg)
0.773 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 142.7 L/kg (MCI method)
Log Koc: 2.154 (MCI method)
Koc : 50.04 L/kg (Kow method)
Log Koc: 1.699 (Kow method)
Experimental Log Koc: 2.17 (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) = -1.2545 days (HL = 0.05566 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.140 (BCF = 1.382)
Log BAF Arnot-Gobas method (upper trophic) = 0.140 (BAF = 1.382)
log Kow used: 0.83 (expkow database)
Volatilization from Water:
Henry LC: 9.53E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.736E+008 hours (3.64E+007 days)
Half-Life from Model Lake : 9.531E+009 hours (3.971E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 1.82e-005 13.2 1000
Water 18.5 360 1000
Soil 81.4 720 1000
Sediment 0.138 3.24e+003 0
Persistence Time: 755 hr