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CAS Number: 26048-05-5
SMILES : CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)Cc2ccccc2)C
)C(C)C)Cc3ccccc3)C)C(C)C)Cc4ccccc4)C
CHEM :
MOL FOR: C45 H57 N3 O9
MOL WT : 783.97
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1069.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.77E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 2.37E-025 (Modified Grain method)
Subcooled liquid VP: 9.1E-024 mm Hg (25 deg C, Mod-Grain method)
: 1.21E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.643e-005
log Kow used: 6.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0013148 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.12E-021 atm-m3/mole (9.24E-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: 1.111E-022 atm-m3/mole (1.126E-017 Pa-m3/mole)
VP: 1.77E-027 mm Hg (source: MPBPVP)
WS: 1.64E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.75 (KowWin est)
Log Kaw used: -18.428 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.178
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.0756
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5662 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.8289 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3265
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4713
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): 1.21E-021 Pa (9.1E-024 mm Hg)
Log Koa (Koawin est ): 25.178
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.47E+015
Octanol/air (Koa) model: 3.7E+012
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 = 106.0450 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.210 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 : 5.672E+008 L/kg (MCI method)
Log Koc: 8.754 (MCI method)
Koc : 2.45E+004 L/kg (Kow method)
Log Koc: 4.389 (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 = 4.123 (BCF = 1.327e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.4036 days (HL = 0.0003948 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.795 (BCF = 6.24)
Log BAF Arnot-Gobas method (upper trophic) = 0.795 (BAF = 6.241)
log Kow used: 6.75 (estimated)
Volatilization from Water:
Henry LC: 9.12E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.797E+017 hours (7.49E+015 days)
Half-Life from Model Lake : 1.961E+018 hours (8.17E+016 days)
Removal In Wastewater Treatment:
Total removal: 93.70 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.92 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 0.00917 2.42 1000
Water 0.683 4.32e+003 1000
Soil 40.3 8.64e+003 1000
Sediment 59 3.89e+004 0
Persistence Time: 1.11e+004 hr