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CAS Number: 154702-15-5
SMILES : CCCCC(CC)COC(=O)c1ccc(cc1)Nc2nc(nc(n2)Nc3ccc(cc3)C(=O)NC(C)(C)C)Nc4cc
c(cc4)C(=O)OCC(CC)CCCC
CHEM :
MOL FOR: C44 H59 N7 O5
MOL WT : 766.00
------------------------------ 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) = 14.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 893.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.67E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 2.23E-020 (Modified Grain method)
Subcooled liquid VP: 8.58E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-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): 1.333e-011
log Kow used: 14.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.66e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Melamines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-022 atm-m3/mole (1.49E-017 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: 1.263E-011 atm-m3/mole (1.279E-006 Pa-m3/mole)
VP: 1.67E-022 mm Hg (source: MPBPVP)
WS: 1.33E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.03 (KowWin est)
Log Kaw used: -20.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 34.251
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2826
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4665 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.4080 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5470
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0434
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): 1.14E-016 Pa (8.58E-019 mm Hg)
Log Koa (Koawin est ): 34.251
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.62E+010
Octanol/air (Koa) model: 4.38E+021
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 = 227.8148 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.563 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 : 8.582E+008 L/kg (MCI method)
Log Koc: 8.934 (MCI method)
Koc : 1.368E+008 L/kg (Kow method)
Log Koc: 8.136 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.672E-003 L/mol-sec
Kb Half-Life at pH 8: 4.701 years
Kb Half-Life at pH 7: 47.007 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = 1.0726 days (HL = 11.82 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9364)
log Kow used: 14.03 (estimated)
Volatilization from Water:
Henry LC: 1.47E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.102E+019 hours (4.593E+017 days)
Half-Life from Model Lake : 1.203E+020 hours (5.011E+018 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.000752 1.13 1000
Water 4.02 4.32e+003 1000
Soil 95.9 8.64e+003 1000
Sediment 0.0835 3.89e+004 0
Persistence Time: 7.8e+003 hr