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CAS Number: 2162-74-5
SMILES : N(=C=Nc(c(ccc1)C(C)C)c1C(C)C)c(c(ccc2)C(C)C)c2C(C)C
CHEM : Benzenamine, N,N -methanetetraylbis[2,6-bis(1-methylethyl)-
MOL FOR: C25 H34 N2
MOL WT : 362.56
------------------------------ 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) = 8.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 424.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-005 (Modified Grain method)
Subcooled liquid VP: 2.1E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001861
log Kow used: 8.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.000373 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-004 atm-m3/mole (2.93E+001 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: 3.640E-004 atm-m3/mole (3.688E+001 Pa-m3/mole)
VP: 1.42E-007 mm Hg (source: MPBPVP)
WS: 0.000186 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.72 (KowWin est)
Log Kaw used: -1.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.648
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7936
Biowin2 (Non-Linear Model) : 0.5421
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0986 (months )
Biowin4 (Primary Survey Model) : 3.0505 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3529
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6985
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): 0.00028 Pa (2.1E-006 mm Hg)
Log Koa (Koawin est ): 10.648
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0107
Octanol/air (Koa) model: 0.0109
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.279
Mackay model : 0.462
Octanol/air (Koa) model: 0.466
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.1768 E-12 cm3/molecule-sec
Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.869 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.37 (Junge-Pankow, Mackay avg)
0.466 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.732E+007 L/kg (MCI method)
Log Koc: 7.239 (MCI method)
Koc : 3.696E+007 L/kg (Kow method)
Log Koc: 7.568 (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 = 3.282 (BCF = 1912 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7772 days (HL = 59.86 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.281 (BCF = 190.9)
Log BAF Arnot-Gobas method (upper trophic) = 5.444 (BAF = 2.782e+005)
log Kow used: 8.72 (estimated)
Volatilization from Water:
Henry LC: 0.000289 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.801 hours
Half-Life from Model Lake : 222.9 hours (9.289 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.074 7.74 1000
Water 2.36 1.44e+003 1000
Soil 35.9 2.88e+003 1000
Sediment 61.7 1.3e+004 0
Persistence Time: 4.16e+003 hr