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CAS Number: 57-94-3
SMILES : CN2C1c3cc(c(OC)cc3CC2)Oc4c(O)ccc(c4)CC5c6c(c(O)c(OC)cc6CCN5(C)C)Oc7cc
c(cc7)C1
CHEM : 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxa
cycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,
MOL FOR: C37 H41 N2 O6
MOL WT : 609.75
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 898.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.93E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 6.58E-024 (Modified Grain method)
Subcooled liquid VP: 2.53E-022 mm Hg (25 deg C, Mod-Grain method)
: 3.37E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2304
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7389e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Phenols, Poly
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.13E-032 atm-m3/mole (4.18E-027 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: 1.717E-025 atm-m3/mole (1.739E-020 Pa-m3/mole)
VP: 4.93E-026 mm Hg (source: MPBPVP)
WS: 0.23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -29.773 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.583
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2299
Biowin2 (Non-Linear Model) : 0.9948
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1778 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7938 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4052
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8161
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): 3.37E-020 Pa (2.53E-022 mm Hg)
Log Koa (Koawin est ): 33.583
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E+013
Octanol/air (Koa) model: 9.4E+020
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 = 342.0803 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.513 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 6.96E+008 L/kg (MCI method)
Log Koc: 8.843 (MCI method)
Koc : 2116 L/kg (Kow method)
Log Koc: 3.326 (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) = -2.9410 days (HL = 0.001145 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.679)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.679)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 4.13E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.501E+028 hours (1.459E+027 days)
Half-Life from Model Lake : 3.819E+029 hours (1.591E+028 days)
Removal In Wastewater Treatment:
Total removal: 22.20 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.94 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 4.16e-010 0.75 1000
Water 0.548 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr