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CAS Number: 26402-31-3
SMILES : O=C(OCC(O)C)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenoic acid, 12-hydroxy-, monoester with 1,2-propanediol
MOL FOR: C21 H40 O4
MOL WT : 356.55
------------------------------ 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) = 6.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.61E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.14E-008 (Modified Grain method)
Subcooled liquid VP: 4.22E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.62E-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): 0.02231
log Kow used: 6.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.42905 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.38E-008 atm-m3/mole (3.43E-003 Pa-m3/mole)
Group Method: 5.35E-012 atm-m3/mole (5.42E-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: 3.386E-009 atm-m3/mole (3.430E-004 Pa-m3/mole)
VP: 1.61E-010 mm Hg (source: MPBPVP)
WS: 0.0223 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.33 (KowWin est)
Log Kaw used: -5.860 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.190
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1779
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1697 (weeks )
Biowin4 (Primary Survey Model) : 4.0903 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9211
Biowin6 (MITI Non-Linear Model): 0.9306
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6817
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): 5.63E-007 Pa (4.22E-009 mm Hg)
Log Koa (Koawin est ): 12.190
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.33
Octanol/air (Koa) model: 0.38
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.968
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.9970 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 101.5970 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.263 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):
0.996 (Junge-Pankow, Mackay avg)
0.968 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 896.8 L/kg (MCI method)
Log Koc: 2.953 (MCI method)
Koc : 3451 L/kg (Kow method)
Log Koc: 3.538 (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 v3.01):
Log BCF from regression-based method = 2.468 (BCF = 293.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7121 days (HL = 0.1941 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.761 (BCF = 57.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.763 (BAF = 57.97)
log Kow used: 6.33 (estimated)
Volatilization from Water:
Henry LC: 3.38E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.271E+004 hours (1363 days)
Half-Life from Model Lake : 3.57E+005 hours (1.487E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.15 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.37 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 0.113 1.19 1000
Water 24.3 360 1000
Soil 74.9 720 1000
Sediment 0.706 3.24e+003 0
Persistence Time: 476 hr