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CAS Number: 60375-07-7
SMILES : CCC(C)C1C(=O)NC=Cc2c(ccc(c2)OC3CCN(C3C(=O)N1)C(=O)C(Cc4ccccc4)NC(=O)C
(Cc5ccccc5)N(C)C)OC
CHEM :
MOL FOR: C40 H49 N5 O6
MOL WT : 695.87
------------------------------ 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) = 5.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 995.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 2.94E-023 (Modified Grain method)
Subcooled liquid VP: 1.13E-021 mm Hg (25 deg C, Mod-Grain method)
: 1.51E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001216
log Kow used: 5.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.175 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 : 6.29E-028 atm-m3/mole (6.37E-023 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: 1.664E-021 atm-m3/mole (1.686E-016 Pa-m3/mole)
VP: 2.21E-025 mm Hg (source: MPBPVP)
WS: 0.000122 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.13 (KowWin est)
Log Kaw used: -25.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.720
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6809
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9678 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.4045 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5619
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.3402
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): 1.51E-019 Pa (1.13E-021 mm Hg)
Log Koa (Koawin est ): 30.720
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E+013
Octanol/air (Koa) model: 1.29E+018
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 = 256.2172 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.501 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 : 2.002E+008 L/kg (MCI method)
Log Koc: 8.302 (MCI method)
Koc : 4927 L/kg (Kow method)
Log Koc: 3.693 (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 = 3.049 (BCF = 1120 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7906 days (HL = 0.00162 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.094 (BCF = 12.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.094 (BAF = 12.41)
log Kow used: 5.13 (estimated)
Volatilization from Water:
Henry LC: 6.29E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.455E+024 hours (1.023E+023 days)
Half-Life from Model Lake : 2.679E+025 hours (1.116E+024 days)
Removal In Wastewater Treatment:
Total removal: 81.42 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.72 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 1.41e-006 0.931 1000
Water 0.549 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.3 3.89e+004 0
Persistence Time: 1.51e+004 hr