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CAS Number: 10502-21-3
SMILES : COc1cc(cc2c1OC(C2C(=O)NCCCCN=C(N)N)c3ccc(cc3)O)C=CC(=O)NCCCCN=C(N)N
CHEM :
MOL FOR: C29 H40 N8 O5
MOL WT : 580.69
------------------------------ 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) = 0.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 874.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 1.39E-021 (Modified Grain method)
Subcooled liquid VP: 5.33E-020 mm Hg (25 deg C, Mod-Grain method)
: 7.1E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 275.1
log Kow used: 0.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9876e+005 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 : 1.17E-038 atm-m3/mole (1.18E-033 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: 2.889E-026 atm-m3/mole (2.927E-021 Pa-m3/mole)
VP: 1.04E-023 mm Hg (source: MPBPVP)
WS: 275 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.55 (KowWin est)
Log Kaw used: -36.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.870
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3257
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6728 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.5462 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1304
Biowin6 (MITI Non-Linear Model): 0.0102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5025
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): 7.11E-018 Pa (5.33E-020 mm Hg)
Log Koa (Koawin est ): 36.870
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22E+011
Octanol/air (Koa) model: 1.82E+024
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 = 245.3576 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 248.0176 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.518 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 : 2.176E+006 L/kg (MCI method)
Log Koc: 6.338 (MCI method)
Koc : 23.43 L/kg (Kow method)
Log Koc: 1.370 (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) = -3.5290 days (HL = 0.0002958 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.017 (BCF = 0.9606)
Log BAF Arnot-Gobas method (upper trophic) = -0.017 (BAF = 0.9606)
log Kow used: 0.55 (estimated)
Volatilization from Water:
Henry LC: 1.17E-038 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.206E+035 hours (5.024E+033 days)
Half-Life from Model Lake : 1.315E+036 hours (5.481E+034 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 5.79e-019 1.01 1000
Water 0.686 4.32e+003 1000
Soil 53.9 8.64e+003 1000
Sediment 45.4 3.89e+004 0
Persistence Time: 1.46e+004 hr