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CAS Number: 27902-24-5
SMILES : OC(CCCCCC)CC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenoic acid, 12-hydroxy-, [R-(Z)]-, diester with 1,2,3-propan
etriol
MOL FOR: C39 H72 O7
MOL WT : 653.00
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 11.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 695.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.58E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 4.77E-019 (Modified Grain method)
Subcooled liquid VP: 4.41E-018 mm Hg (25 deg C, Mod-Grain method)
: 5.87E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.29e-009
log Kow used: 11.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.53e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.41E-010 atm-m3/mole (2.44E-005 Pa-m3/mole)
Group Method: 2.50E-018 atm-m3/mole (2.54E-013 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: 7.170E-013 atm-m3/mole (7.265E-008 Pa-m3/mole)
VP: 3.58E-021 mm Hg (source: MPBPVP)
WS: 4.29E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.97 (KowWin est)
Log Kaw used: -8.006 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.976
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4781
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1131 (weeks )
Biowin4 (Primary Survey Model) : 4.2900 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1975
Biowin6 (MITI Non-Linear Model): 0.9695
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7196
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): 5.88E-016 Pa (4.41E-018 mm Hg)
Log Koa (Koawin est ): 19.976
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.1E+009
Octanol/air (Koa) model: 2.32E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.0886 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 196.2886 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.093E+007 L/kg (MCI method)
Log Koc: 7.039 (MCI method)
Koc : 3.908E+006 L/kg (Kow method)
Log Koc: 6.592 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.697E-002 L/mol-sec
Kb Half-Life at pH 8: 140.816 days
Kb Half-Life at pH 7: 3.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.091 (BCF = 12.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1802 days (HL = 0.6603 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8944)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8957)
log Kow used: 11.97 (estimated)
Volatilization from Water:
Henry LC: 2.41E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.208E+006 hours (2.587E+005 days)
Half-Life from Model Lake : 6.772E+007 hours (2.822E+006 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 0.06 0.606 1000
Water 24.3 360 1000
Soil 75.4 720 1000
Sediment 0.168 3.24e+003 0
Persistence Time: 469 hr