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CAS Number: 24529-88-2
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C39 H72 O5
MOL WT : 621.01
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 14.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 634.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.2E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 5.59E-015 (Modified Grain method)
Subcooled liquid VP: 1.22E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.63E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.184e-010
log Kow used: 14.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2101e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.80E-007 atm-m3/mole (1.83E-002 Pa-m3/mole)
Group Method: 6.89E-009 atm-m3/mole (6.99E-004 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: 2.899E-007 atm-m3/mole (2.937E-002 Pa-m3/mole)
VP: 4.2E-017 mm Hg (source: MPBPVP)
WS: 1.18E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.64 (KowWin est)
Log Kaw used: -5.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.773
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1759
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8639 (weeks )
Biowin4 (Primary Survey Model) : 4.0773 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1706
Biowin6 (MITI Non-Linear Model): 0.9687
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8377
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): 1.63E-012 Pa (1.22E-014 mm Hg)
Log Koa (Koawin est ): 19.773
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E+006
Octanol/air (Koa) model: 1.46E+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 = 159.6957 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 174.8957 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.804 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.734 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 : 9.24E+007 L/kg (MCI method)
Log Koc: 7.966 (MCI method)
Koc : 3.022E+008 L/kg (Kow method)
Log Koc: 8.480 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec
Kb Half-Life at pH 8: 96.126 days
Kb Half-Life at pH 7: 2.632 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2764 days (HL = 18.9 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9267)
log Kow used: 14.64 (estimated)
Volatilization from Water:
Henry LC: 6.89E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.118E+005 hours (8823 days)
Half-Life from Model Lake : 2.31E+006 hours (9.626E+004 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 0.0631 0.638 1000
Water 24.4 360 1000
Soil 75.6 720 1000
Sediment 0.00305 3.24e+003 0
Persistence Time: 469 hr