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CAS Number: 101828-21-1

SMILES : CC(C)(C)c1ccc(cc1)CN(C)Cc2cccc3c2cccc3


MOL FOR: C23 H27 N1

MOL WT : 317.48

------------------------------ 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) = 6.54

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

Boiling Pt (deg C): 422.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 155.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.47E-005 (Modified Grain method)

Subcooled liquid VP: 2.35E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000314 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2568

log Kow used: 6.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.024239 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines

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

Bond Method : 6.00E-008 atm-m3/mole (6.08E-003 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: 1.789E-007 atm-m3/mole (1.813E-002 Pa-m3/mole)

VP: 1.1E-007 mm Hg (source: MPBPVP)

WS: 0.257 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.54 (KowWin est)

Log Kaw used: -5.610 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.150

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2072

Biowin2 (Non-Linear Model) : 0.0043

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0307 (months )

Biowin4 (Primary Survey Model) : 2.9483 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2689

Biowin6 (MITI Non-Linear Model): 0.0027

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.9557

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): 0.000313 Pa (2.35E-006 mm Hg)

Log Koa (Koawin est ): 12.150

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

Mackay model : 0.00957

Octanol/air (Koa) model: 0.347

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.257

Mackay model : 0.434

Octanol/air (Koa) model: 0.965

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 144.6242 E-12 cm3/molecule-sec

Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.887 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.345 (Junge-Pankow, Mackay avg)

0.965 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.336E+005 L/kg (MCI method)

Log Koc: 5.921 (MCI method)

Koc : 3.001E+004 L/kg (Kow method)

Log Koc: 4.477 (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 = 3.982 (BCF = 9592 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6635 days (HL = 4.608 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.027 (BCF = 1065)

Log BAF Arnot-Gobas method (upper trophic) = 3.645 (BAF = 4412)

log Kow used: 6.54 (estimated)

Volatilization from Water:

Henry LC: 6E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.739E+004 hours (724.5 days)

Half-Life from Model Lake : 1.898E+005 hours (7910 days)

Removal In Wastewater Treatment:

Total removal: 93.49 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.71 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 0.0179 1.78 1000

Water 2.26 1.44e+003 1000

Soil 35.3 2.88e+003 1000

Sediment 62.4 1.3e+004 0

Persistence Time: 4.24e+003 hr

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