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CAS Number: 162157-00-8
SMILES : CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC(C
)C)Cc3ccc(cc3)O
CHEM :
MOL FOR: C33 H50 N6 O7
MOL WT : 642.80
------------------------------ 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) = 0.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1115.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.02E-031 (Modified Grain method)
VP (Pa, 25 deg C) : 5.36E-029 (Modified Grain method)
Subcooled liquid VP: 2.06E-027 mm Hg (25 deg C, Mod-Grain method)
: 2.75E-025 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 104
log Kow used: 0.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-033 atm-m3/mole (1.46E-028 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: 8.133E-033 atm-m3/mole (8.240E-028 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.57 (KowWin est)
Log Kaw used: -31.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.800
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8729
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4349 (recalcitrant)
Biowin4 (Primary Survey Model) : 4.1241 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3086
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.1998
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): 2.75E-025 Pa (2.06E-027 mm Hg)
Log Koa (Koawin est ): 31.800
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E+019
Octanol/air (Koa) model: 1.55E+019
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 = 156.4817 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.820 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 1.885E+008 L/kg (MCI method)
Log Koc: 8.275 (MCI method)
Koc : 17.67 L/kg (Kow method)
Log Koc: 1.247 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.5337 days (HL = 2.926e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.016 (BCF = 0.9631)
Log BAF Arnot-Gobas method (upper trophic) = -0.016 (BAF = 0.9631)
log Kow used: 0.57 (estimated)
Volatilization from Water:
Henry LC: 1.44E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.031E+030 hours (4.295E+028 days)
Half-Life from Model Lake : 1.125E+031 hours (4.686E+029 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.78e-006 1.64 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