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CAS Number: 860-79-7
SMILES : OC4CC5(C1C3(C2(C(CC1)C(C)(C)C(NC)CC2)C3)CCC5(C4C(NC)C)C)C
CHEM :
MOL FOR: C26 H46 N2 O1
MOL WT : 402.67
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.18E-008 (Modified Grain method)
Subcooled liquid VP: 8.15E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.09E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3869
log Kow used: 5.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.934 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-012 atm-m3/mole (1.57E-007 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: 2.246E-010 atm-m3/mole (2.276E-005 Pa-m3/mole)
VP: 1.64E-010 mm Hg (source: MPBPVP)
WS: 0.387 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.73 (KowWin est)
Log Kaw used: -10.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1026
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4576 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7156 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2522
Biowin6 (MITI Non-Linear Model): 0.0046
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8334
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): 1.09E-006 Pa (8.15E-009 mm Hg)
Log Koa (Koawin est ): 15.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76
Octanol/air (Koa) model: 2.08E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 197.2761 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.651 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.993 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.913E+004 L/kg (MCI method)
Log Koc: 4.840 (MCI method)
Koc : 1820 L/kg (Kow method)
Log Koc: 3.260 (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 = 3.445 (BCF = 2786 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3179 days (HL = 207.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.180 (BCF = 1.514e+004)
Log BAF Arnot-Gobas method (upper trophic) = 5.835 (BAF = 6.835e+005)
log Kow used: 5.73 (estimated)
Volatilization from Water:
Henry LC: 1.55E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.58E+008 hours (3.158E+007 days)
Half-Life from Model Lake : 8.269E+009 hours (3.445E+008 days)
Removal In Wastewater Treatment:
Total removal: 90.58 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.82 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 0.000279 1.3 1000
Water 2.54 4.32e+003 1000
Soil 77.6 8.64e+003 1000
Sediment 19.8 3.89e+004 0
Persistence Time: 9.92e+003 hr