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CAS Number: 111129-38-5
SMILES : CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)C
CHEM :
MOL FOR: C36 H68 O4
MOL WT : 564.94
------------------------------ 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) = 14.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 552.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 165.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.56E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.07E-009 (Modified Grain method)
Subcooled liquid VP: 1.28E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.7E-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): 5.675e-011
log Kow used: 14.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6494e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.40E-003 atm-m3/mole (2.43E+002 Pa-m3/mole)
Group Method: 8.10E-004 atm-m3/mole (8.21E+001 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: 5.973E-001 atm-m3/mole (6.052E+004 Pa-m3/mole)
VP: 4.56E-011 mm Hg (source: MPBPVP)
WS: 5.67E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.85 (KowWin est)
Log Kaw used: -1.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0438
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8278 (weeks )
Biowin4 (Primary Survey Model) : 4.0287 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0655
Biowin6 (MITI Non-Linear Model): 0.9589
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7204
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): 1.71E-007 Pa (1.28E-009 mm Hg)
Log Koa (Koawin est ): 15.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 17.6
Octanol/air (Koa) model: 1.77E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.3493 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 106.9493 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.292 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.200 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):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.664E+008 L/kg (MCI method)
Log Koc: 8.221 (MCI method)
Koc : 1.018E+009 L/kg (Kow method)
Log Koc: 9.008 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.975E-002 L/mol-sec
Kb Half-Life at pH 8: 201.791 days
Kb Half-Life at pH 7: 5.525 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) = 1.5443 days (HL = 35.02 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9761)
log Kow used: 14.85 (estimated)
Volatilization from Water:
Henry LC: 0.00081 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.143 hours
Half-Life from Model Lake : 244.5 hours (10.19 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 0.11 1.16 1000
Water 24.1 360 1000
Soil 75.8 720 1000
Sediment 0.00334 3.24e+003 0
Persistence Time: 476 hr