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CAS Number: 9007-58-3
SMILES : O=C(NC)C1N(C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)C(C)CC)C(C)C)
CCC1
CHEM :
MOL FOR: C27 H48 N6 O6
MOL WT : 552.72
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 913.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.58E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 6.11E-021 (Modified Grain method)
Subcooled liquid VP: 2.35E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.13E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 140.7
log Kow used: 0.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-029 atm-m3/mole (1.98E-024 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: 2.367E-025 atm-m3/mole (2.399E-020 Pa-m3/mole)
VP: 4.58E-023 mm Hg (source: MPBPVP)
WS: 141 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.43 (KowWin est)
Log Kaw used: -27.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.7453
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6525 (recalcitrant)
Biowin4 (Primary Survey Model) : 4.2829 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2533
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.4455
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): 3.13E-017 Pa (2.35E-019 mm Hg)
Log Koa (Koawin est ): 27.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E+010
Octanol/air (Koa) model: 8.28E+014
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 = 105.4180 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.218 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 : 3.595E+006 L/kg (MCI method)
Log Koc: 6.556 (MCI method)
Koc : 10.07 L/kg (Kow method)
Log Koc: 1.003 (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) = -5.2065 days (HL = 6.216e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.944)
Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.944)
log Kow used: 0.43 (estimated)
Volatilization from Water:
Henry LC: 1.95E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.059E+025 hours (2.941E+024 days)
Half-Life from Model Lake : 7.701E+026 hours (3.209E+025 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 2.16e-010 2.44 1000
Water 0.633 4.32e+003 1000
Soil 53.2 8.64e+003 1000
Sediment 46.1 3.89e+004 0
Persistence Time: 1.48e+004 hr