This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1334583-93-5
SMILES : CC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc2ccccc21)C(=O)NC(c3ccccc3)C(=O)NC(c
4ccccc4)C(=O)O
CHEM :
MOL FOR: C35 H40 N8 O6
MOL WT : 668.76
------------------------------ 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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1114.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.05E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-026 (Modified Grain method)
Subcooled liquid VP: 4.64E-025 mm Hg (25 deg C, Mod-Grain method)
: 6.18E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7744
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1755e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Amides -acid
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-040 atm-m3/mole (3.23E-035 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: 1.028E-028 atm-m3/mole (1.042E-023 Pa-m3/mole)
VP: 9.05E-029 mm Hg (source: MPBPVP)
WS: 0.774 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (KowWin est)
Log Kaw used: -37.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 40.065
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6533
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8382 (months )
Biowin4 (Primary Survey Model) : 4.0314 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4944
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6327
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): 6.19E-023 Pa (4.64E-025 mm Hg)
Log Koa (Koawin est ): 40.065
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.85E+016
Octanol/air (Koa) model: 2.85E+027
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 = 311.1649 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.749 Min
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 : 8.093E+007 L/kg (MCI method)
Log Koc: 7.908 (MCI method)
Koc : 16.72 L/kg (Kow method)
Log Koc: 1.223 (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) = -4.3749 days (HL = 4.218e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.473 (BCF = 2.975)
Log BAF Arnot-Gobas method (upper trophic) = 0.473 (BAF = 2.975)
log Kow used: 2.18 (estimated)
Volatilization from Water:
Henry LC: 3.19E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.746E+036 hours (1.978E+035 days)
Half-Life from Model Lake : 5.178E+037 hours (2.157E+036 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 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 4.2e-015 0.825 1000
Water 1.08 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.32e+003 hr