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CAS Number: 15121-53-6
SMILES : C1C(NC(=CC1=CC=N2(H)C(Cc3cc(c(cc32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O)C(
=O)O)C(=O)O
CHEM :
MOL FOR: C24 H28 N2 O13
MOL WT : 552.50
------------------------------ 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) = -6.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1059.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.36E-035 (Modified Grain method)
VP (Pa, 25 deg C) : 8.48E-033 (Modified Grain method)
Subcooled liquid VP: 3.26E-031 mm Hg (25 deg C, Mod-Grain method)
: 4.34E-029 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.817e+005
log Kow used: -6.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2262e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Phenols-acid
Phenol Amines -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-043 atm-m3/mole (1.06E-038 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: 1.066E-036 atm-m3/mole (1.081E-031 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 6.82E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -6.31 (KowWin est)
Log Kaw used: -41.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.057
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4464
Biowin2 (Non-Linear Model) : 0.9516
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6511 (days-weeks )
Biowin4 (Primary Survey Model) : 4.8070 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6202
Biowin6 (MITI Non-Linear Model): 0.0110
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2251
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.35E-029 Pa (3.26E-031 mm Hg)
Log Koa (Koawin est ): 35.057
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.9E+022
Octanol/air (Koa) model: 2.8E+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 = 220.3203 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.583 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 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 : 7250 L/kg (MCI method)
Log Koc: 3.860 (MCI method)
Koc : 8.535E-005 L/kg (Kow method)
Log Koc: -4.069 (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) = -3.4974 days (HL = 0.0003181 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -6.31 (estimated)
Volatilization from Water:
Henry LC: 1.05E-043 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.311E+040 hours (5.461E+038 days)
Half-Life from Model Lake : 1.43E+041 hours (5.958E+039 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 2.61e-011 0.476 1000
Water 17.6 208 1000
Soil 79.9 416 1000
Sediment 2.44 1.87e+003 0
Persistence Time: 475 hr