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CAS Number: 33907-46-9
SMILES : O=C(OC(O)C)C(O)CCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, hydroxy-, 2-hydroxyethyl ester
MOL FOR: C20 H40 O4
MOL WT : 344.54
------------------------------ 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) = 6.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.87E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 9.16E-008 (Modified Grain method)
Subcooled liquid VP: 1.24E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.66E-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): 0.04539
log Kow used: 6.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.64538 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-004 atm-m3/mole (1.25E+001 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: 6.862E-009 atm-m3/mole (6.952E-004 Pa-m3/mole)
VP: 6.87E-010 mm Hg (source: MPBPVP)
WS: 0.0454 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.05 (KowWin est)
Log Kaw used: -2.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1836
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1963 (weeks )
Biowin4 (Primary Survey Model) : 4.1076 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9939
Biowin6 (MITI Non-Linear Model): 0.9650
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8547
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): 1.65E-006 Pa (1.24E-008 mm Hg)
Log Koa (Koawin est ): 8.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81
Octanol/air (Koa) model: 5.43E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 0.00433
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.9991 E-12 cm3/molecule-sec
Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.667 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.989 (Junge-Pankow, Mackay avg)
0.00433 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 502.2 L/kg (MCI method)
Log Koc: 2.701 (MCI method)
Koc : 2416 L/kg (Kow method)
Log Koc: 3.383 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.393E+000 L/mol-sec
Kb Half-Life at pH 8: 1.255 days
Kb Half-Life at pH 7: 12.548 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.286 (BCF = 193 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9396 days (HL = 0.1149 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.607 (BCF = 40.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.607 (BAF = 40.44)
log Kow used: 6.05 (estimated)
Volatilization from Water:
Henry LC: 0.000124 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.66 hours
Half-Life from Model Lake : 271.9 hours (11.33 days)
Removal In Wastewater Treatment:
Total removal: 92.38 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.50 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.629 7.33 1000
Water 18.6 360 1000
Soil 80.4 720 1000
Sediment 0.348 3.24e+003 0
Persistence Time: 506 hr