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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

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