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CAS Number: 172924-26-4
SMILES : CN1CCc2cc(c(c(c2C1Cc3cc(c(cc3)OC)Oc4ccc(cc4)C(=O))Oc5c(cc6CCN(C(=O)c6
c5)C)OC)OC)OC
CHEM :
MOL FOR: C38 H40 N2 O8
MOL WT : 652.75
------------------------------ 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) = 5.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 797.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.39E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 9.86E-018 (Modified Grain method)
Subcooled liquid VP: 3.79E-016 mm Hg (25 deg C, Mod-Grain method)
: 5.05E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002558
log Kow used: 5.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0001111 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.16E-024 atm-m3/mole (2.19E-019 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: 2.481E-017 atm-m3/mole (2.514E-012 Pa-m3/mole)
VP: 7.39E-020 mm Hg (source: MPBPVP)
WS: 0.00256 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.21 (KowWin est)
Log Kaw used: -22.054 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.264
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6818
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8967 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2772 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3420
Biowin6 (MITI Non-Linear Model): 0.0196
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6200
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): 5.05E-014 Pa (3.79E-016 mm Hg)
Log Koa (Koawin est ): 27.264
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.94E+007
Octanol/air (Koa) model: 4.51E+014
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 = 344.0511 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.384 Min
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 : 1.262E+007 L/kg (MCI method)
Log Koc: 7.101 (MCI method)
Koc : 2245 L/kg (Kow method)
Log Koc: 3.351 (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 = 3.106 (BCF = 1276 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4843 days (HL = 0.3278 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.129 (BCF = 134.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.130 (BAF = 134.9)
log Kow used: 5.21 (estimated)
Volatilization from Water:
Henry LC: 2.16E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.925E+020 hours (2.886E+019 days)
Half-Life from Model Lake : 7.555E+021 hours (3.148E+020 days)
Removal In Wastewater Treatment:
Total removal: 83.33 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.62 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 1.46e-008 0.746 1000
Water 0.573 4.32e+003 1000
Soil 52.4 8.64e+003 1000
Sediment 47 3.89e+004 0
Persistence Time: 1.5e+004 hr