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CAS Number: 3486-67-7
SMILES : COc1c(c2cn3(H)c(cc2cc1)c4cc(c(cc4CC3)OC)OC)OC
CHEM :
MOL FOR: C21 H23 N1 O4
MOL WT : 353.42
------------------------------ 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) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 482.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.87E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-007 (Modified Grain method)
Subcooled liquid VP: 7.77E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.04E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.49
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0058597 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-018 atm-m3/mole (6.81E-013 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: 2.624E-011 atm-m3/mole (2.659E-006 Pa-m3/mole)
VP: 9.87E-010 mm Hg (source: MPBPVP)
WS: 17.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -15.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1616
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1108 (months )
Biowin4 (Primary Survey Model) : 3.5778 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4566
Biowin6 (MITI Non-Linear Model): 0.1860
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4155
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): 1.04E-005 Pa (7.77E-008 mm Hg)
Log Koa (Koawin est ): 17.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.29
Octanol/air (Koa) model: 4.08E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.913
Mackay model : 0.959
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.3212 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.883 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.936 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.225E+005 L/kg (MCI method)
Log Koc: 5.859 (MCI method)
Koc : 90.19 L/kg (Kow method)
Log Koc: 1.955 (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) = -1.9403 days (HL = 0.01147 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.315 (BCF = 2.067)
Log BAF Arnot-Gobas method (upper trophic) = 0.315 (BAF = 2.067)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 6.72E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.638E+014 hours (6.825E+012 days)
Half-Life from Model Lake : 1.787E+015 hours (7.445E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 2.67e-010 1.77 1000
Water 1.85 1.44e+003 1000
Soil 46.7 2.88e+003 1000
Sediment 51.4 1.3e+004 0
Persistence Time: 5.63e+003 hr