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CAS Number: 71199-29-6
SMILES : C1C(N(c2cc(c(cc21)OC3C(C(C(C(O3)CO)O)O)O)O)C=Cc4cc(nc(c4)C(=O)O)C(=O)
O)C(=O)O
CHEM :
MOL FOR: C24 H24 N2 O13
MOL WT : 548.46
------------------------------ 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) = -1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 874.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.88E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 5.17E-026 (Modified Grain method)
Subcooled liquid VP: 1.99E-024 mm Hg (25 deg C, Mod-Grain method)
: 2.65E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9774
log Kow used: -1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1769 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Pyridine-alpha-Acid -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.71E-039 atm-m3/mole (5.79E-034 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: 2.865E-032 atm-m3/mole (2.903E-027 Pa-m3/mole)
VP: 3.88E-028 mm Hg (source: MPBPVP)
WS: 9.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.23 (KowWin est)
Log Kaw used: -36.632 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1430
Biowin2 (Non-Linear Model) : 0.8352
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6131 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7071 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9164
Biowin6 (MITI Non-Linear Model): 0.0575
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2649
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): 2.65E-022 Pa (1.99E-024 mm Hg)
Log Koa (Koawin est ): 35.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E+016
Octanol/air (Koa) model: 6.19E+022
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 = 308.9630 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 313.5230 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 24.926 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 24.563 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 1071 L/kg (MCI method)
Log Koc: 3.030 (MCI method)
Koc : 0.07868 L/kg (Kow method)
Log Koc: -1.104 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.1643 days (HL = 6.85e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8941)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8941)
log Kow used: -1.23 (estimated)
Volatilization from Water:
Henry LC: 5.71E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.401E+035 hours (1.001E+034 days)
Half-Life from Model Lake : 2.62E+036 hours (1.092E+035 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 6.04e-014 0.805 1000
Water 11.7 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.7 8.1e+003 0
Persistence Time: 1.83e+003 hr