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CAS Number: 91000-13-4
SMILES : COc1c(ccc(c1)C=CC(=O)NCCCCNC(=O)C=Cc2cc(c(cc2)O)OC)O
CHEM :
MOL FOR: C24 H28 N2 O6
MOL WT : 440.50
------------------------------ 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) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 703.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 307.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.78E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.7E-017 (Modified Grain method)
Subcooled liquid VP: 4.07E-016 mm Hg (25 deg C, Mod-Grain method)
: 5.42E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 40.34
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1566.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.41E-025 atm-m3/mole (6.50E-020 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: 3.994E-021 atm-m3/mole (4.047E-016 Pa-m3/mole)
VP: 2.78E-019 mm Hg (source: MPBPVP)
WS: 40.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -22.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4536
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1138 (months )
Biowin4 (Primary Survey Model) : 3.8567 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4464
Biowin6 (MITI Non-Linear Model): 0.0993
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7040
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): 5.43E-014 Pa (4.07E-016 mm Hg)
Log Koa (Koawin est ): 24.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.53E+007
Octanol/air (Koa) model: 7.62E+011
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 = 118.8720 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 124.1920 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.080 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 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 : 4.047E+004 L/kg (MCI method)
Log Koc: 4.607 (MCI method)
Koc : 237.7 L/kg (Kow method)
Log Koc: 2.376 (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 = 0.924 (BCF = 8.401 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6305 days (HL = 0.002341 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.310 (BCF = 2.04)
Log BAF Arnot-Gobas method (upper trophic) = 0.310 (BAF = 2.04)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 6.41E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.917E+021 hours (7.988E+019 days)
Half-Life from Model Lake : 2.091E+022 hours (8.714E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 1.3e-008 1.85 1000
Water 6.17 1.44e+003 1000
Soil 75.1 2.88e+003 1000
Sediment 18.7 1.3e+004 0
Persistence Time: 3.5e+003 hr