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CAS Number: 53657-29-7
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5
C(C)CCC(CC)C(C)C)C)C)O)O)O
CHEM :
MOL FOR: C53 H92 O7
MOL WT : 841.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 17.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 855.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 2.57E-025 (Modified Grain method)
Subcooled liquid VP: 9.88E-024 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.761e-015
log Kow used: 17.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4132e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.09E-012 atm-m3/mole (9.21E-007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.439E-013 atm-m3/mole (2.471E-008 Pa-m3/mole)
VP: 1.93E-027 mm Hg (source: MPBPVP)
WS: 8.76E-015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.16 (KowWin est)
Log Kaw used: -9.430 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.590
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0432
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8168 (months )
Biowin4 (Primary Survey Model) : 3.1939 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2157
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4674
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): 1.32E-021 Pa (9.88E-024 mm Hg)
Log Koa (Koawin est ): 26.590
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E+015
Octanol/air (Koa) model: 9.55E+013
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 = 274.5266 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 282.1266 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.052 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.297 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 80.919 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 60.241 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 9E+009 L/kg (MCI method)
Log Koc: 9.954 (MCI method)
Koc : 2.224E+009 L/kg (Kow method)
Log Koc: 9.347 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 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) = 3.6575 days (HL = 4545 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9199)
log Kow used: 17.16 (estimated)
Volatilization from Water:
Henry LC: 9.09E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.868E+008 hours (7.784E+006 days)
Half-Life from Model Lake : 2.038E+009 hours (8.492E+007 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 0.0157 0.552 1000
Water 13.8 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 0.00138 1.3e+004 0
Persistence Time: 1.64e+003 hr