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CAS Number: 50865-01-5
SMILES : CC1=C(C2=Cc3c(c(c(n3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O(
[Na]))CCC(=O)O([Na]))C)C=C)C)C=C
CHEM :
MOL FOR: C34 H32 N4 O4 Na2
MOL WT : 606.64
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 920.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.86E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 3.81E-021 (Modified Grain method)
Subcooled liquid VP: 1.46E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.95E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01294
log Kow used: 4.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2814e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.63E-021 atm-m3/mole (4.69E-016 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: 1.764E-021 atm-m3/mole (1.788E-016 Pa-m3/mole)
VP: 2.86E-023 mm Hg (source: MPBPVP)
WS: 0.0129 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.74 (KowWin est)
Log Kaw used: -18.723 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.463
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8336
Biowin2 (Non-Linear Model) : 0.1184
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6345 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7818 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2640
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1452
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): 1.95E-017 Pa (1.46E-019 mm Hg)
Log Koa (Koawin est ): 23.463
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E+011
Octanol/air (Koa) model: 7.13E+010
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 = 737.1307 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.447 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 454.532532 E-17 cm3/molecule-sec
Half-Life = 0.003 Days (at 7E11 mol/cm3)
Half-Life = 3.631 Min
Reaction With Nitrate Radicals May Be Important!
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 : 9.616E+008 L/kg (MCI method)
Log Koc: 8.983 (MCI method)
Koc : 542 L/kg (Kow method)
Log Koc: 2.734 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1793 days (HL = 151.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.980 (BCF = 9546)
Log BAF Arnot-Gobas method (upper trophic) = 6.586 (BAF = 3.855e+006)
log Kow used: 6.80 (estimated)
Volatilization from Water:
Henry LC: 4.63E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.115E+017 hours (1.298E+016 days)
Half-Life from Model Lake : 3.398E+018 hours (1.416E+017 days)
Removal In Wastewater Treatment:
Total removal: 67.79 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.18 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 0.000784 0.0515 1000
Water 1.77 900 1000
Soil 27.6 1.8e+003 1000
Sediment 70.6 8.1e+003 0
Persistence Time: 3.15e+003 hr