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CAS Number: 99964-83-7
SMILES : C1CCNC(=O)C=Cc2cc(c(cc2)O)Oc3ccc(cc3)C=CC(=O)NCCCNC1
CHEM :
MOL FOR: C25 H29 N3 O4
MOL WT : 435.53
------------------------------ 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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 733.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 321.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.86E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 5.15E-017 (Modified Grain method)
Subcooled liquid VP: 8.5E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.13E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.472
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22972 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Phenols
Acrylamides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.96E-023 atm-m3/mole (7.05E-018 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: 1.503E-019 atm-m3/mole (1.523E-014 Pa-m3/mole)
VP: 3.86E-019 mm Hg (source: MPBPVP)
WS: 1.47 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -20.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.556
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3621
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1510 (months )
Biowin4 (Primary Survey Model) : 3.7903 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1828
Biowin6 (MITI Non-Linear Model): 0.0157
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6658
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): 1.13E-013 Pa (8.5E-016 mm Hg)
Log Koa (Koawin est ): 23.556
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.65E+007
Octanol/air (Koa) model: 8.83E+010
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 = 167.6863 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.765 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec
Half-Life = 0.273 Days (at 7E11 mol/cm3)
Half-Life = 6.549 Hrs
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 : 5.342E+005 L/kg (MCI method)
Log Koc: 5.728 (MCI method)
Koc : 459.3 L/kg (Kow method)
Log Koc: 2.662 (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 = 1.650 (BCF = 44.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6303 days (HL = 0.2343 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.702 (BCF = 50.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.702 (BAF = 50.33)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 6.96E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.756E+019 hours (7.315E+017 days)
Half-Life from Model Lake : 1.915E+020 hours (7.98E+018 days)
Removal In Wastewater Treatment:
Total removal: 5.78 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.65 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 4.75e-007 1.24 1000
Water 2.09 1.44e+003 1000
Soil 48.3 2.88e+003 1000
Sediment 49.6 1.3e+004 0
Persistence Time: 5.45e+003 hr