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: 2718-25-4
SMILES : CN1CCc2cc3c(cc2C4C1c5ccc6c(c5C(O4)OC)OCO6)OCO3
CHEM :
MOL FOR: C21 H21 N1 O6
MOL WT : 383.40
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 486.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.13E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 9.51E-008 (Modified Grain method)
Subcooled liquid VP: 5.95E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.93E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 221.8
log Kow used: 2.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.48642 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.23E-017 atm-m3/mole (5.30E-012 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: 1.622E-012 atm-m3/mole (1.643E-007 Pa-m3/mole)
VP: 7.13E-010 mm Hg (source: MPBPVP)
WS: 222 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.64 (KowWin est)
Log Kaw used: -14.670 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.310
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2473
Biowin2 (Non-Linear Model) : 0.1249
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7724 (months )
Biowin4 (Primary Survey Model) : 3.2270 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2785
Biowin6 (MITI Non-Linear Model): 0.0821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9646
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): 7.93E-006 Pa (5.95E-008 mm Hg)
Log Koa (Koawin est ): 17.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.378
Octanol/air (Koa) model: 5.01E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.932
Mackay model : 0.968
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 236.8774 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.542 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.95 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.056E+004 L/kg (MCI method)
Log Koc: 4.024 (MCI method)
Koc : 178.1 L/kg (Kow method)
Log Koc: 2.251 (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 = 1.406 (BCF = 25.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8130 days (HL = 0.001538 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.591 (BCF = 3.895)
Log BAF Arnot-Gobas method (upper trophic) = 0.591 (BAF = 3.895)
log Kow used: 2.64 (estimated)
Volatilization from Water:
Henry LC: 5.23E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.192E+013 hours (9.133E+011 days)
Half-Life from Model Lake : 2.391E+014 hours (9.964E+012 days)
Removal In Wastewater Treatment:
Total removal: 3.56 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.46 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 4.98e-009 1.08 1000
Water 7.86 1.44e+003 1000
Soil 85.8 2.88e+003 1000
Sediment 6.31 1.3e+004 0
Persistence Time: 3.05e+003 hr