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CAS Number: 155633-54-8

SMILES : Cc1cc(c(c(c1)n2nc3ccccc3n2)O)CC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C


MOL FOR: C24 H39 N3 O3 Si3

MOL WT : 501.85

------------------------------ 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) = 10.82

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

Boiling Pt (deg C): 528.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 225.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.08E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 5.43E-010 (Modified Grain method)

Subcooled liquid VP: 5.82E-010 mm Hg (25 deg C, Mod-Grain method)

: 7.76E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6.401e-007

log Kow used: 10.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5423e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:



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

Bond Method : 8.96E-013 atm-m3/mole (9.08E-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: 4.209E-006 atm-m3/mole (4.265E-001 Pa-m3/mole)

VP: 4.08E-012 mm Hg (source: MPBPVP)

WS: 6.4E-007 mg/L (source: WSKOWWIN)

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

Log Kow used: 10.82 (KowWin est)

Log Kaw used: -10.436 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.256

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7338

Biowin2 (Non-Linear Model) : 0.1136

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9968 (months )

Biowin4 (Primary Survey Model) : 3.0263 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.6795

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9258

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): 7.76E-008 Pa (5.82E-010 mm Hg)

Log Koa (Koawin est ): 21.256

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

Mackay model : 38.7

Octanol/air (Koa) model: 4.43E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.9653 E-12 cm3/molecule-sec

Half-Life = 0.466 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.589 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.554E+007 L/kg (MCI method)

Log Koc: 7.191 (MCI method)

Koc : 1.412E+007 L/kg (Kow method)

Log Koc: 7.150 (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 = 2.254 (BCF = 179.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.6690 days (HL = 466.6 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.885 (BCF = 7.667)

Log BAF Arnot-Gobas method (upper trophic) = 4.452 (BAF = 2.833e+004)

log Kow used: 10.82 (estimated)

Volatilization from Water:

Henry LC: 8.96E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.464E+009 hours (6.099E+007 days)

Half-Life from Model Lake : 1.597E+010 hours (6.654E+008 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.00885 11.2 1000

Water 8.36 1.44e+003 1000

Soil 88.5 2.88e+003 1000

Sediment 3.13 1.3e+004 0

Persistence Time: 2.89e+003 hr

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