This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 106-17-2
SMILES : O=C(OCCO)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenoic acid, 12-hydroxy-, 2-hydroxyethyl ester, R-(Z) -
MOL FOR: C20 H38 O4
MOL WT : 342.52
------------------------------ 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) = 5.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 440.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.63E-008 (Modified Grain method)
Subcooled liquid VP: 4.48E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.98E-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): 0.06164
log Kow used: 5.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.84694 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-008 atm-m3/mole (2.58E-003 Pa-m3/mole)
Group Method: 2.28E-012 atm-m3/mole (2.31E-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: 1.440E-009 atm-m3/mole (1.459E-004 Pa-m3/mole)
VP: 1.97E-010 mm Hg (source: MPBPVP)
WS: 0.0616 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.91 (KowWin est)
Log Kaw used: -5.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.892
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1845
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2007 (weeks )
Biowin4 (Primary Survey Model) : 4.1105 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0625
Biowin6 (MITI Non-Linear Model): 0.9710
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9531
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): 5.97E-007 Pa (4.48E-009 mm Hg)
Log Koa (Koawin est ): 11.892
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.02
Octanol/air (Koa) model: 0.191
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.939
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.4989 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 97.0989 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.322 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)
0.939 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 585.1 L/kg (MCI method)
Log Koc: 2.767 (MCI method)
Koc : 2021 L/kg (Kow method)
Log Koc: 3.306 (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 = 2.192 (BCF = 155.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8341 days (HL = 0.1465 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.733 (BCF = 54.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.734 (BAF = 54.18)
log Kow used: 5.91 (estimated)
Volatilization from Water:
Henry LC: 2.55E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.249E+004 hours (1771 days)
Half-Life from Model Lake : 4.637E+005 hours (1.932E+004 days)
Removal In Wastewater Treatment:
Total removal: 91.73 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 90.96 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 0.115 1.22 1000
Water 24.5 360 1000
Soil 74.8 720 1000
Sediment 0.528 3.24e+003 0
Persistence Time: 474 hr