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: 380302-96-5
SMILES : COc1c(ccc(c1)C=CC(=O)NCCCCNC(=O)C=Cc2ccc(cc2)O)O
CHEM :
MOL FOR: C23 H26 N2 O5
MOL WT : 410.47
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 679.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 296.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.77E-016 (Modified Grain method)
Subcooled liquid VP: 2.2E-015 mm Hg (25 deg C, Mod-Grain method)
: 2.94E-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): 167.5
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3103 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 : 1.08E-023 atm-m3/mole (1.10E-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: 6.707E-021 atm-m3/mole (6.796E-016 Pa-m3/mole)
VP: 2.08E-018 mm Hg (source: MPBPVP)
WS: 168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -21.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3360
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2383 (months )
Biowin4 (Primary Survey Model) : 3.8229 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3483
Biowin6 (MITI Non-Linear Model): 0.0717
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8979
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): 2.93E-013 Pa (2.2E-015 mm Hg)
Log Koa (Koawin est ): 23.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E+007
Octanol/air (Koa) model: 6.68E+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 = 122.2720 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 127.5920 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.050 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.006 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 : 6.189E+004 L/kg (MCI method)
Log Koc: 4.792 (MCI method)
Koc : 259.5 L/kg (Kow method)
Log Koc: 2.414 (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 = 1.040 (BCF = 10.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4090 days (HL = 0.003899 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.438 (BCF = 2.743)
Log BAF Arnot-Gobas method (upper trophic) = 0.438 (BAF = 2.743)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 1.08E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.098E+020 hours (4.576E+018 days)
Half-Life from Model Lake : 1.198E+021 hours (4.992E+019 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.23 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 3.51e-008 1.81 1000
Water 5.41 1.44e+003 1000
Soil 70.2 2.88e+003 1000
Sediment 24.4 1.3e+004 0
Persistence Time: 3.75e+003 hr