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CAS Number: 19471-43-3
SMILES : CC(C)C1C(C(=O)NC(C(=O)NC=Cc2ccc(O1)cc2)Cc3ccccc3)NC(=O)C4CCCN4C
CHEM :
MOL FOR: C29 H36 N4 O4
MOL WT : 504.63
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 802.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.57E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 7.42E-018 (Modified Grain method)
Subcooled liquid VP: 2.85E-016 mm Hg (25 deg C, Mod-Grain method)
: 3.8E-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): 1.059
log Kow used: 1.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1931.8 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 : 6.79E-021 atm-m3/mole (6.88E-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: 3.492E-020 atm-m3/mole (3.539E-015 Pa-m3/mole)
VP: 5.57E-020 mm Hg (source: MPBPVP)
WS: 1.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.98 (KowWin est)
Log Kaw used: -18.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.537
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2472
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5556 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.4614 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2087
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.2807
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): 3.8E-014 Pa (2.85E-016 mm Hg)
Log Koa (Koawin est ): 20.537
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89E+007
Octanol/air (Koa) model: 8.45E+007
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 = 241.7348 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.531 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 : 7.492E+005 L/kg (MCI method)
Log Koc: 5.875 (MCI method)
Koc : 86.68 L/kg (Kow method)
Log Koc: 1.938 (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 = 0.973 (BCF = 9.397 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5019 days (HL = 0.003148 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.335 (BCF = 2.161)
Log BAF Arnot-Gobas method (upper trophic) = 0.335 (BAF = 2.161)
log Kow used: 1.98 (estimated)
Volatilization from Water:
Henry LC: 6.79E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.937E+017 hours (8.071E+015 days)
Half-Life from Model Lake : 2.113E+018 hours (8.805E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.23 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.13 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 6.54e-005 0.982 1000
Water 0.924 4.32e+003 1000
Soil 56.8 8.64e+003 1000
Sediment 42.2 3.89e+004 0
Persistence Time: 1.37e+004 hr