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:
SMILES : CC(C(C(=O)Nc1ccc(cc1)C(=O)O)NC2=C(C(=NCC(=O)Nc3ccc(cc3)C(=O)O)CC(C2)(
CO)O)OC)O
CHEM :
MOL FOR: C28 H32 N4 O10
MOL WT : 584.59
------------------------------ 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) = -0.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 940.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-028 (Modified Grain method)
Subcooled liquid VP: 7.57E-027 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.77
log Kow used: -0.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 93786 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Schiff Bases-Azomethine-acid
Vinyl/Allyl Ethers-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.98E-032 atm-m3/mole (7.08E-027 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: 6.406E-032 atm-m3/mole (6.491E-027 Pa-m3/mole)
VP: 1.48E-030 mm Hg (source: MPBPVP)
WS: 17.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.30 (KowWin est)
Log Kaw used: -29.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.245
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1833
Biowin2 (Non-Linear Model) : 0.9580
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0982 (months )
Biowin4 (Primary Survey Model) : 3.5697 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5083
Biowin6 (MITI Non-Linear Model): 0.0282
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3595
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): 1.01E-024 Pa (7.57E-027 mm Hg)
Log Koa (Koawin est ): 29.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.97E+018
Octanol/air (Koa) model: 4.32E+016
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 = 224.6140 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.571 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
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 : 194.8 L/kg (MCI method)
Log Koc: 2.290 (MCI method)
Koc : 0.09593 L/kg (Kow method)
Log Koc: -1.018 (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) = -2.7313 days (HL = 0.001857 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9028)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9028)
log Kow used: -0.30 (estimated)
Volatilization from Water:
Henry LC: 6.98E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.028E+028 hours (8.45E+026 days)
Half-Life from Model Lake : 2.212E+029 hours (9.219E+027 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000141 0.924 1000
Water 12.9 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 0.157 1.3e+004 0
Persistence Time: 2.49e+003 hr