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CAS Number: 29383-26-4
SMILES : CCC(CCCC)COC(=O)C(O)CCCCCCCCCCCCCCCC
CHEM : 2-ethylhexyl 2-hydroxyoctadecanoate
MOL FOR: C26 H52 O3
MOL WT : 412.70
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 10.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.82E-008 (Modified Grain method)
Subcooled liquid VP: 4.04E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.39E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.132e-005
log Kow used: 10.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9081e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-002 atm-m3/mole (1.87E+003 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: 3.464E-006 atm-m3/mole (3.510E-001 Pa-m3/mole)
VP: 1.36E-010 mm Hg (source: MPBPVP)
WS: 2.13E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.06 (KowWin est)
Log Kaw used: -0.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.181
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1008
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1840 (weeks )
Biowin4 (Primary Survey Model) : 4.1489 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8774
Biowin6 (MITI Non-Linear Model): 0.9249
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4546
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): 5.39E-007 Pa (4.04E-009 mm Hg)
Log Koa (Koawin est ): 10.181
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.57
Octanol/air (Koa) model: 0.00372
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.23
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.7343 E-12 cm3/molecule-sec
Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.695 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.23 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.3E+005 L/kg (MCI method)
Log Koc: 5.362 (MCI method)
Koc : 1.029E+006 L/kg (Kow method)
Log Koc: 6.013 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.942E-001 L/mol-sec
Kb Half-Life at pH 8: 27.264 days
Kb Half-Life at pH 7: 272.635 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.030 (BCF = 107.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5782 days (HL = 3.786 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.190 (BCF = 1.548)
Log BAF Arnot-Gobas method (upper trophic) = 1.290 (BAF = 19.51)
log Kow used: 10.06 (estimated)
Volatilization from Water:
Henry LC: 0.0185 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.137 hours
Half-Life from Model Lake : 193.7 hours (8.069 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.478 7.39 1000
Water 21.9 360 1000
Soil 77.4 720 1000
Sediment 0.259 3.24e+003 0
Persistence Time: 532 hr