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CAS Number: 33302-55-5
SMILES : CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)
NC(C(=O)NC(C(=O)N1)C(C)C)CC(C)C)Cc4ccccc4)Cc5ccccc5)CC(C)C)CC(C)C
CHEM :
MOL FOR: C57 H85 N9 O9
MOL WT : 1040.37
------------------------------ 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) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1641.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.24E-044 (Modified Grain method)
VP (Pa, 25 deg C) : 2.99E-042 (Modified Grain method)
Subcooled liquid VP: 1.14E-040 mm Hg (25 deg C, Mod-Grain method)
: 1.52E-038 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003012
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 505.48 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.01E-045 atm-m3/mole (7.10E-040 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: 4.545E-027 atm-m3/mole (4.605E-022 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.000301 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -42.544 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 45.774
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.5091
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.3065 (recalcitrant)
Biowin4 (Primary Survey Model) : 4.0683 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.0937
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -6.9223
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): 1.52E-038 Pa (1.14E-040 mm Hg)
Log Koa (Koawin est ): 45.774
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E+032
Octanol/air (Koa) model: 1.46E+033
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 = 200.0966 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 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 : 1E+010 L/kg (MCI method)
Log Koc: 14.748 (MCI method)
Koc : 291.4 L/kg (Kow method)
Log Koc: 2.464 (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 = 1.800 (BCF = 63.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.3531 days (HL = 4.435e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.801 (BCF = 6.329)
Log BAF Arnot-Gobas method (upper trophic) = 0.801 (BAF = 6.329)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 7.01E-045 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.694E+041 hours (1.122E+040 days)
Half-Life from Model Lake : 2.939E+042 hours (1.225E+041 days)
Removal In Wastewater Treatment:
Total removal: 8.20 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.05 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 0.000151 1.28 1000
Water 0.552 4.32e+003 1000
Soil 51.7 8.64e+003 1000
Sediment 47.7 3.89e+004 0
Persistence Time: 1.5e+004 hr