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CAS Number: 474-08-8
SMILES : CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C
CHEM :
MOL FOR: C27 H45 N1 O1
MOL WT : 399.67
------------------------------ 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) = 7.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.89E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-008 (Modified Grain method)
Subcooled liquid VP: 4.4E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.86E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01624
log Kow used: 7.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.011279 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.81E-009 atm-m3/mole (8.92E-004 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: 2.555E-009 atm-m3/mole (2.589E-004 Pa-m3/mole)
VP: 7.89E-011 mm Hg (source: MPBPVP)
WS: 0.0162 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.36 (KowWin est)
Log Kaw used: -6.443 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.803
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1429
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7969 (months )
Biowin4 (Primary Survey Model) : 2.8057 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0778
Biowin6 (MITI Non-Linear Model): 0.0013
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0184
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): 5.87E-007 Pa (4.4E-009 mm Hg)
Log Koa (Koawin est ): 13.803
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.11
Octanol/air (Koa) model: 15.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.4700 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.435 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.1E+005 L/kg (MCI method)
Log Koc: 5.851 (MCI method)
Koc : 3.306E+004 L/kg (Kow method)
Log Koc: 4.519 (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 = 3.948 (BCF = 8861 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5822 days (HL = 382.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.779 (BCF = 6006)
Log BAF Arnot-Gobas method (upper trophic) = 6.944 (BAF = 8.794e+006)
log Kow used: 7.36 (estimated)
Volatilization from Water:
Henry LC: 8.81E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.329E+005 hours (5536 days)
Half-Life from Model Lake : 1.45E+006 hours (6.04E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.95 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 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 0.0311 2.87 1000
Water 3.19 1.44e+003 1000
Soil 40.1 2.88e+003 1000
Sediment 56.6 1.3e+004 0
Persistence Time: 3.79e+003 hr