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CAS Number: 132459-54-2
SMILES : CCOC(=O)c1ccc(cc1)N2C(=O)c3c4c(ccc5c4c(cc3)C(=O)N(C5(=O))c6ccc(cc6)C(
=O)OCC)C2(=O)
CHEM :
MOL FOR: C32 H22 N2 O8
MOL WT : 562.54
------------------------------ 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 878.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.39E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 5.85E-020 (Modified Grain method)
Subcooled liquid VP: 2.25E-018 mm Hg (25 deg C, Mod-Grain method)
: 3E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07496
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7522e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Imides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-021 atm-m3/mole (2.35E-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: 4.335E-021 atm-m3/mole (4.392E-016 Pa-m3/mole)
VP: 4.39E-022 mm Hg (source: MPBPVP)
WS: 0.075 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -19.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.913
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8281
Biowin2 (Non-Linear Model) : 0.9601
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2365 (months )
Biowin4 (Primary Survey Model) : 3.4940 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0757
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0725
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): 3E-016 Pa (2.25E-018 mm Hg)
Log Koa (Koawin est ): 21.913
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E+010
Octanol/air (Koa) model: 2.01E+009
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 = 14.5400 E-12 cm3/molecule-sec
Half-Life = 0.736 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.827 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.057E+004 L/kg (MCI method)
Log Koc: 4.313 (MCI method)
Koc : 77.75 L/kg (Kow method)
Log Koc: 1.891 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.655E-001 L/mol-sec
Kb Half-Life at pH 8: 30.217 days
Kb Half-Life at pH 7: 302.171 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.572 (BCF = 37.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1067 days (HL = 0.07821 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.356 (BCF = 22.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.356 (BAF = 22.68)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 2.32E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.986E+017 hours (2.494E+016 days)
Half-Life from Model Lake : 6.53E+018 hours (2.721E+017 days)
Removal In Wastewater Treatment:
Total removal: 4.86 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.74 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 0.0115 17.7 1000
Water 7.29 1.44e+003 1000
Soil 81.3 2.88e+003 1000
Sediment 11.4 1.3e+004 0
Persistence Time: 3.15e+003 hr