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CAS Number: 53947-96-9
SMILES : CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)NC=Cc3c(ccc(c3)O2)OC)Cc4ccccc4)NC(=O
)C(C)NC
CHEM :
MOL FOR: C32 H41 N5 O6
MOL WT : 591.71
------------------------------ 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) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 899.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.56E-020 (Modified Grain method)
Subcooled liquid VP: 5.99E-019 mm Hg (25 deg C, Mod-Grain method)
: 7.99E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06776
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25224 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.67E-027 atm-m3/mole (2.71E-022 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: 1.344E-021 atm-m3/mole (1.362E-016 Pa-m3/mole)
VP: 1.17E-022 mm Hg (source: MPBPVP)
WS: 0.0678 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (KowWin est)
Log Kaw used: -24.962 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.682
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.9069
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5301 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.9496 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1687
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7333
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): 7.99E-017 Pa (5.99E-019 mm Hg)
Log Koa (Koawin est ): 27.682
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E+010
Octanol/air (Koa) model: 1.18E+015
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 = 237.9939 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.539 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
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 : 2.796E+006 L/kg (MCI method)
Log Koc: 6.447 (MCI method)
Koc : 240.6 L/kg (Kow method)
Log Koc: 2.381 (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 = 1.459 (BCF = 28.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2413 days (HL = 0.005738 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.605 (BCF = 4.023)
Log BAF Arnot-Gobas method (upper trophic) = 0.605 (BAF = 4.023)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 2.67E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.334E+023 hours (2.223E+022 days)
Half-Life from Model Lake : 5.819E+024 hours (2.425E+023 days)
Removal In Wastewater Treatment:
Total removal: 3.90 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.79 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 1.17e-008 0.996 1000
Water 0.656 4.32e+003 1000
Soil 53.5 8.64e+003 1000
Sediment 45.8 3.89e+004 0
Persistence Time: 1.47e+004 hr