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CAS Number: 29116-98-1
SMILES : O1C(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(O)C1COC(=O)CCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C42 H76 O7
MOL WT : 693.07
------------------------------ 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) = 15.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 720.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 315.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 2.5E-019 (Modified Grain method)
Subcooled liquid VP: 3.47E-018 mm Hg (25 deg C, Mod-Grain method)
: 4.63E-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): 4.341e-012
log Kow used: 15.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.9307e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.55E-012 atm-m3/mole (7.65E-007 Pa-m3/mole)
Group Method: 1.25E-016 atm-m3/mole (1.27E-011 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: 3.928E-010 atm-m3/mole (3.980E-005 Pa-m3/mole)
VP: 1.87E-021 mm Hg (source: MPBPVP)
WS: 4.34E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.17 (KowWin est)
Log Kaw used: -9.511 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.681
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9529
Biowin2 (Non-Linear Model) : 0.9785
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8559 (weeks )
Biowin4 (Primary Survey Model) : 4.0930 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2193
Biowin6 (MITI Non-Linear Model): 0.8619
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0369
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): 4.63E-016 Pa (3.47E-018 mm Hg)
Log Koa (Koawin est ): 24.681
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E+009
Octanol/air (Koa) model: 1.18E+012
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 = 189.0225 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 204.2225 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.679 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.628 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 : 1.01E+007 L/kg (MCI method)
Log Koc: 7.004 (MCI method)
Koc : 1.868E+008 L/kg (Kow method)
Log Koc: 8.271 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.241E-001 L/mol-sec
Kb Half-Life at pH 8: 64.648 days
Kb Half-Life at pH 7: 1.770 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) = 1.4100 days (HL = 25.7 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9135)
log Kow used: 15.17 (estimated)
Volatilization from Water:
Henry LC: 7.55E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.042E+008 hours (8.506E+006 days)
Half-Life from Model Lake : 2.227E+009 hours (9.28E+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 0.059 0.595 1000
Water 24.4 360 1000
Soil 75.6 720 1000
Sediment 9.84e-005 3.24e+003 0
Persistence Time: 469 hr