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CAS Number: 7073-64-5
SMILES : c1cc(ccc1C2C(c3c(O2)ccc(c3)C=CC(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O
CHEM :
MOL FOR: C28 H38 N8 O4
MOL WT : 550.67
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 850.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.34E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 7.12E-021 (Modified Grain method)
Subcooled liquid VP: 2.74E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.65E-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): 505.9
log Kow used: 0.47 (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:
Aliphatic Amines
Phenols
Acrylamides
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.97E-037 atm-m3/mole (2.00E-032 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: 7.648E-026 atm-m3/mole (7.749E-021 Pa-m3/mole)
VP: 5.34E-023 mm Hg (source: MPBPVP)
WS: 506 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.47 (KowWin est)
Log Kaw used: -35.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2081
Biowin2 (Non-Linear Model) : 0.9867
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7973 (months )
Biowin4 (Primary Survey Model) : 3.5124 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0323
Biowin6 (MITI Non-Linear Model): 0.0072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6963
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): 3.65E-017 Pa (2.74E-019 mm Hg)
Log Koa (Koawin est ): 35.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.21E+010
Octanol/air (Koa) model: 8.99E+022
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 = 227.3671 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 230.0271 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 3.328E+006 L/kg (MCI method)
Log Koc: 6.522 (MCI method)
Koc : 18.6 L/kg (Kow method)
Log Koc: 1.270 (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) = -3.3862 days (HL = 0.0004109 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9494)
Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9494)
log Kow used: 0.47 (estimated)
Volatilization from Water:
Henry LC: 1.97E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.974E+033 hours (2.906E+032 days)
Half-Life from Model Lake : 7.608E+034 hours (3.17E+033 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 4.52e-018 1.08 1000
Water 1.26 1.44e+003 1000
Soil 42.8 2.88e+003 1000
Sediment 55.9 1.3e+004 0
Persistence Time: 6.15e+003 hr