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CAS Number: 26571-49-3
SMILES : O=C(OCCCOC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C39 H72 O4
MOL WT : 605.01
------------------------------ 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) = 16.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 597.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.42E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26E-010 (Modified Grain method)
Subcooled liquid VP: 8.51E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.13E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.263e-012
log Kow used: 16.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0501e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.93E-003 atm-m3/mole (4.99E+002 Pa-m3/mole)
Group Method: 3.62E-004 atm-m3/mole (3.67E+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: 3.314E-001 atm-m3/mole (3.358E+004 Pa-m3/mole)
VP: 9.42E-013 mm Hg (source: MPBPVP)
WS: 2.26E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.18 (KowWin est)
Log Kaw used: -0.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.876
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0247
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7393 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9709 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1572
Biowin6 (MITI Non-Linear Model): 0.9683
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8968
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.13E-008 Pa (8.51E-011 mm Hg)
Log Koa (Koawin est ): 16.876
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 264
Octanol/air (Koa) model: 1.85E+004
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 = 154.0900 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 169.2900 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.833 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.758 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 : 1.144E+009 L/kg (MCI method)
Log Koc: 9.058 (MCI method)
Koc : 5.541E+009 L/kg (Kow method)
Log Koc: 9.744 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.834E-002 L/mol-sec
Kb Half-Life at pH 8: 165.940 days
Kb Half-Life at pH 7: 4.543 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) = 2.0672 days (HL = 116.7 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.9238)
log Kow used: 16.18 (estimated)
Volatilization from Water:
Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.488 hours
Half-Life from Model Lake : 277 hours (11.54 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 0.0279 0.647 1000
Water 17.6 900 1000
Soil 82.4 1.8e+003 1000
Sediment 0.00159 8.1e+003 0
Persistence Time: 1.08e+003 hr