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CAS Number: 635-65-4
SMILES : C=CC1=C(C)C(NC1(=O))=Cc2c(C)c(CCC(=O)O)c(n2)Cc3c(CCC(=O)O)c(C)c(n3)C=
C4NC(=O)C(C)=C4C=C
CHEM : 21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hex
ahydro-3,7,13,18-tetramethyl-1,19-dioxo-
MOL FOR: C33 H36 N4 O6
MOL WT : 584.68
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 929.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 2.16E-021 (Modified Grain method)
MP (exp database): >300 deg C
Subcooled liquid VP: 8.29E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-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): 0.01003
log Kow used: 5.04 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 9 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.20988 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides-acid
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-029 atm-m3/mole (1.10E-024 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: 1.243E-021 atm-m3/mole (1.259E-016 Pa-m3/mole)
VP: 1.62E-023 mm Hg (source: MPBPVP)
WS: 0.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.04 (KowWin est)
Log Kaw used: -27.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.391
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3082
Biowin2 (Non-Linear Model) : 0.9861
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1536 (months )
Biowin4 (Primary Survey Model) : 3.8435 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3467
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7304
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): 1.11E-017 Pa (8.29E-020 mm Hg)
Log Koa (Koawin est ): 32.391
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.71E+011
Octanol/air (Koa) model: 6.04E+019
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 = 383.9795 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.056 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 70.720001 E-17 cm3/molecule-sec
Half-Life = 0.016 Days (at 7E11 mol/cm3)
Half-Life = 23.335 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 : 1.27E+007 L/kg (MCI method)
Log Koc: 7.104 (MCI method)
Koc : 780.5 L/kg (Kow method)
Log Koc: 2.892 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8811 days (HL = 0.1315 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.744 (BCF = 55.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.744 (BAF = 55.48)
log Kow used: 5.04 (estimated)
Volatilization from Water:
Henry LC: 1.09E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.299E+026 hours (5.412E+024 days)
Half-Life from Model Lake : 1.417E+027 hours (5.904E+025 days)
Removal In Wastewater Treatment:
Total removal: 78.93 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.25 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 8.07e-010 0.246 1000
Water 1.12 1.44e+003 1000
Soil 41.9 2.88e+003 1000
Sediment 57 1.3e+004 0
Persistence Time: 6.28e+003 hr