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CAS Number: 86418-55-5
SMILES : CCCCCCCCCCCCCCCCCC(=O)OCCO
CHEM : 2-hydroxyethyl octadecanoate
MOL FOR: C20 H40 O3
MOL WT : 328.54
------------------------------ 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) = 7.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.58E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.77E-006 (Modified Grain method)
MP (exp database): 60.5 deg C
Subcooled liquid VP: 1.41E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01711
log Kow used: 7.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0090194 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.92E-007 atm-m3/mole (8.03E-002 Pa-m3/mole)
Group Method: 4.55E-007 atm-m3/mole (4.62E-002 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: 1.662E-006 atm-m3/mole (1.684E-001 Pa-m3/mole)
VP: 6.58E-008 mm Hg (source: MPBPVP)
WS: 0.0171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.26 (KowWin est)
Log Kaw used: -4.490 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0325
Biowin2 (Non-Linear Model) : 0.9954
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0717 (weeks )
Biowin4 (Primary Survey Model) : 4.0012 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1295
Biowin6 (MITI Non-Linear Model): 0.9858
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2112
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): 1.88E-005 Pa (1.41E-007 mm Hg)
Log Koa (Koawin est ): 11.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.16
Octanol/air (Koa) model: 0.138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.852
Mackay model : 0.927
Octanol/air (Koa) model: 0.917
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4539 E-12 cm3/molecule-sec
Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.675 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.89 (Junge-Pankow, Mackay avg)
0.917 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7583 L/kg (MCI method)
Log Koc: 3.880 (MCI method)
Koc : 2.909E+004 L/kg (Kow method)
Log Koc: 4.464 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.402 (BCF = 2521 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2567 days (HL = 0.5538 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.691 (BCF = 49.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.772 (BAF = 59.2)
log Kow used: 7.26 (estimated)
Volatilization from Water:
Henry LC: 4.55E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2334 hours (97.26 days)
Half-Life from Model Lake : 2.562E+004 hours (1067 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 0.605 9.35 1000
Water 21.6 360 1000
Soil 75.2 720 1000
Sediment 2.6 3.24e+003 0
Persistence Time: 535 hr