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CAS Number: 101828-21-1
SMILES : CC(C)(C)c1ccc(cc1)CN(C)Cc2cccc3c2cccc3
CHEM :
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