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CAS Number: 68966-38-1
SMILES : OCCN1C(=NCC1)CCCCCCCCCCCCCCC(C)C
CHEM : 1H-Imidazole-1-ethanol, 4,5-dihydro-2-isoheptadecyl-
MOL FOR: C22 H44 N2 O1
MOL WT : 352.61
------------------------------ 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) = 7.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 434.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.76E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.67E-008 (Modified Grain method)
Subcooled liquid VP: 1.75E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.33E-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): 0.001733
log Kow used: 7.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0076806 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.36E-009 atm-m3/mole (6.45E-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: 1.542E-007 atm-m3/mole (1.563E-002 Pa-m3/mole)
VP: 5.76E-010 mm Hg (source: MPBPVP)
WS: 0.00173 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.66 (KowWin est)
Log Kaw used: -6.585 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.245
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7384
Biowin2 (Non-Linear Model) : 0.2931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5799 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4685 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6045
Biowin6 (MITI Non-Linear Model): 0.6535
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8197
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): 2.33E-006 Pa (1.75E-008 mm Hg)
Log Koa (Koawin est ): 14.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29
Octanol/air (Koa) model: 43.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.979
Mackay model : 0.99
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.9213 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.157 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.985 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.053E+005 L/kg (MCI method)
Log Koc: 5.023 (MCI method)
Koc : 4.845E+004 L/kg (Kow method)
Log Koc: 4.685 (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 = 3.206 (BCF = 1609 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7284 days (HL = 5.351 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.314 (BCF = 206.3)
Log BAF Arnot-Gobas method (upper trophic) = 3.767 (BAF = 5842)
log Kow used: 7.66 (estimated)
Volatilization from Water:
Henry LC: 6.36E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.729E+005 hours (7203 days)
Half-Life from Model Lake : 1.886E+006 hours (7.858E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 0.0674 2.31 1000
Water 12 900 1000
Soil 66.1 1.8e+003 1000
Sediment 21.9 8.1e+003 0
Persistence Time: 1.43e+003 hr