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CAS Number: 21652-27-7
SMILES : OCCN(C(=NC1)CCCCCCCC=CCCCCCCCC)C1
CHEM : 1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-, (Z)-
MOL FOR: C22 H42 N2 O1
MOL WT : 350.59
------------------------------ 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) = 7.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 175.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.32E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.09E-008 (Modified Grain method)
Subcooled liquid VP: 8.45E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.13E-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): 0.002354
log Kow used: 7.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010081 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.60E-009 atm-m3/mole (5.67E-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: 4.546E-008 atm-m3/mole (4.607E-003 Pa-m3/mole)
VP: 2.32E-010 mm Hg (source: MPBPVP)
WS: 0.00235 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.51 (KowWin est)
Log Kaw used: -6.640 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8478
Biowin2 (Non-Linear Model) : 0.7294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8827 (weeks )
Biowin4 (Primary Survey Model) : 3.7404 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6732
Biowin6 (MITI Non-Linear Model): 0.6964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6003
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.13E-006 Pa (8.45E-009 mm Hg)
Log Koa (Koawin est ): 14.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.66
Octanol/air (Koa) model: 34.7
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 = 163.9752 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 171.5752 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.783 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 1.252E+005 L/kg (MCI method)
Log Koc: 5.098 (MCI method)
Koc : 4.002E+004 L/kg (Kow method)
Log Koc: 4.602 (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 = 3.276 (BCF = 1887 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8680 days (HL = 7.38 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.570 (BCF = 371.8)
Log BAF Arnot-Gobas method (upper trophic) = 4.193 (BAF = 1.558e+004)
log Kow used: 7.51 (estimated)
Volatilization from Water:
Henry LC: 5.6E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.958E+005 hours (8157 days)
Half-Life from Model Lake : 2.136E+006 hours (8.899E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 0.0683 0.9 1000
Water 17.3 360 1000
Soil 59.9 720 1000
Sediment 22.8 3.24e+003 0
Persistence Time: 600 hr