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CAS Number: 222527-66-4
SMILES : CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C
(=O)N1)Cc3cnc4ccccc43)Cc5ccccc5)Cc6ccccc6)CC(C)C)CC(C)C)CCS(=O)C
CHEM :
MOL FOR: C57 H77 N9 O9 S1
MOL WT : 1064.36
------------------------------ 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) = 1.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1726.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0 (Modified Grain method)
VP (Pa, 25 deg C) : 0 (Modified Grain method)
Subcooled liquid VP: 2.86E-043 mm Hg (25 deg C, Mod-Grain method)
: 3.81E-041 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004619
log Kow used: 1.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 567.11 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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]:
not available
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.3422
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.2329 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.7597 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.2285
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -6.0364
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): 3.81E-041 Pa (2.86E-043 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.87E+034
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 436.6571 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.637 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (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: 14.372 (MCI method)
Koc : 53.59 L/kg (Kow method)
Log Koc: 1.729 (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 = 0.756 (BCF = 5.706 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.3399 days (HL = 4.572e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.221 (BCF = 1.663)
Log BAF Arnot-Gobas method (upper trophic) = 0.221 (BAF = 1.663)
log Kow used: 1.65 (estimated)
Volatilization from Water:
Henry LC: 3.03E-013 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 6.3E+009 hours (2.625E+008 days)
Half-Life from Model Lake : 6.872E+010 hours (2.864E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.00248 0.588 1000
Water 0.694 4.32e+003 1000
Soil 39.3 8.64e+003 1000
Sediment 60 3.89e+004 0
Persistence Time: 1.09e+004 hr