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CAS Number: 38478-72-7
SMILES : CC(C(=O)NC(C(C)C)C(=O)N1CCC2C1C(=O)NC(C(=O)NC=Cc3ccc(O2)cc3)Cc4ccccc4
)N(C)C
CHEM :
MOL FOR: C32 H41 N5 O5
MOL WT : 575.71
------------------------------ 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) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 876.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.93E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 6.57E-020 (Modified Grain method)
Subcooled liquid VP: 2.53E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.37E-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): 0.06672
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16775 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 : 9.92E-026 atm-m3/mole (1.01E-020 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: 5.597E-021 atm-m3/mole (5.671E-016 Pa-m3/mole)
VP: 4.93E-022 mm Hg (source: MPBPVP)
WS: 0.0667 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -23.392 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4235
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3443 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.5643 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4262
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.2589
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): 3.37E-016 Pa (2.53E-018 mm Hg)
Log Koa (Koawin est ): 26.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E+009
Octanol/air (Koa) model: 4.29E+013
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 = 244.1582 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.526 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 : 4.099E+006 L/kg (MCI method)
Log Koc: 6.613 (MCI method)
Koc : 237.4 L/kg (Kow method)
Log Koc: 2.376 (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 = 1.545 (BCF = 35.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0141 days (HL = 0.0009681 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.623 (BCF = 4.202)
Log BAF Arnot-Gobas method (upper trophic) = 0.623 (BAF = 4.202)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 9.92E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.416E+022 hours (5.901E+020 days)
Half-Life from Model Lake : 1.545E+023 hours (6.437E+021 days)
Removal In Wastewater Treatment:
Total removal: 4.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 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 1.02e-007 0.973 1000
Water 0.623 4.32e+003 1000
Soil 53.1 8.64e+003 1000
Sediment 46.3 3.89e+004 0
Persistence Time: 1.49e+004 hr