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CAS Number: 25307-17-9
SMILES : OCCN(CCCCCCCCC=CCCCCCCCC)CCO
CHEM : Ethanol, 2,2 -(9-octadecenylimino)bis-
MOL FOR: C22 H45 N1 O2
MOL WT : 355.61
------------------------------ 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) = 6.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 459.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.25E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.33E-009 (Modified Grain method)
Subcooled liquid VP: 1.14E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.52E-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): 0.1268
log Kow used: 6.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.5166 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.35E-009 atm-m3/mole (9.48E-004 Pa-m3/mole)
Group Method: 1.94E-012 atm-m3/mole (1.97E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.199E-010 atm-m3/mole (1.215E-005 Pa-m3/mole)
VP: 3.25E-011 mm Hg (source: MPBPVP)
WS: 0.127 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.63 (KowWin est)
Log Kaw used: -6.418 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7989
Biowin2 (Non-Linear Model) : 0.4540
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7768 (weeks )
Biowin4 (Primary Survey Model) : 3.5746 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8433
Biowin6 (MITI Non-Linear Model): 0.8409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0238
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): 1.52E-007 Pa (1.14E-009 mm Hg)
Log Koa (Koawin est ): 13.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 19.7
Octanol/air (Koa) model: 2.74
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.9311 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 189.5311 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.705 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.677 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):
0.999 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5778 L/kg (MCI method)
Log Koc: 3.762 (MCI method)
Koc : 5059 L/kg (Kow method)
Log Koc: 3.704 (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 = 2.668 (BCF = 465.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3805 days (HL = 0.4164 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.970 (BCF = 93.23)
Log BAF Arnot-Gobas method (upper trophic) = 1.985 (BAF = 96.63)
log Kow used: 6.63 (estimated)
Volatilization from Water:
Henry LC: 9.35E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.181E+005 hours (4920 days)
Half-Life from Model Lake : 1.288E+006 hours (5.368E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.59 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.81 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 0.0797 0.846 1000
Water 23.3 360 1000
Soil 73.3 720 1000
Sediment 3.39 3.24e+003 0
Persistence Time: 487 hr