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CAS Number: 78478-27-0

SMILES : COc1ccc(cc1)CC2c3cc(c(c(c3CCN2)OC)OC)OC

CHEM :

MOL FOR: C20 H25 N1 O4

MOL WT : 343.43

------------------------------ 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) = 3.46

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 445.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 186.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.76E-006 (Modified Grain method)

Subcooled liquid VP: 6.53E-007 mm Hg (25 deg C, Mod-Grain method)

: 8.7E-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): 75.99

log Kow used: 3.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.7432 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.58E-013 atm-m3/mole (8.69E-008 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: 7.850E-011 atm-m3/mole (7.954E-006 Pa-m3/mole)

VP: 1.32E-008 mm Hg (source: MPBPVP)

WS: 76 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.46 (KowWin est)

Log Kaw used: -10.455 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.915

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3749

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0825 (months )

Biowin4 (Primary Survey Model) : 3.5670 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4460

Biowin6 (MITI Non-Linear Model): 0.1893

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5995

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): 8.71E-005 Pa (6.53E-007 mm Hg)

Log Koa (Koawin est ): 13.915

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.0345

Octanol/air (Koa) model: 20.2

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.554

Mackay model : 0.734

Octanol/air (Koa) model: 0.999

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 301.4917 E-12 cm3/molecule-sec

Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.543 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.644 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.519E+005 L/kg (MCI method)

Log Koc: 5.182 (MCI method)

Koc : 807.6 L/kg (Kow method)

Log Koc: 2.907 (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 = 1.953 (BCF = 89.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0471 days (HL = 1.115 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.269 (BCF = 185.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.269 (BAF = 185.8)

log Kow used: 3.46 (estimated)

Volatilization from Water:

Henry LC: 8.58E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.265E+009 hours (5.269E+007 days)

Half-Life from Model Lake : 1.38E+010 hours (5.748E+008 days)

Removal In Wastewater Treatment:

Total removal: 12.15 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 11.98 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 7.13e-006 0.852 1000

Water 3.74 1.44e+003 1000

Soil 59.2 2.88e+003 1000

Sediment 37 1.3e+004 0

Persistence Time: 4.44e+003 hr

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