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CAS Number: 82933-91-3
SMILES : O=C(CCCCCCCC=CCCCCCCCC)OC1C(C(C(OC1OC)COC(=O)CCCCCCCC=CCCCCCCCC)O)O
CHEM : D-Glucopyranoside, methyl, 2,6-di-9-octadecenoate, (Z,Z)-
MOL FOR: C43 H78 O8
MOL WT : 723.10
------------------------------ 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) = 13.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 741.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 325.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.64E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 3.52E-020 (Modified Grain method)
Subcooled liquid VP: 6.58E-019 mm Hg (25 deg C, Mod-Grain method)
: 8.77E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.817e-011
log Kow used: 13.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.231e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.43E-013 atm-m3/mole (4.49E-008 Pa-m3/mole)
Group Method: 1.02E-017 atm-m3/mole (1.03E-012 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: 8.917E-012 atm-m3/mole (9.035E-007 Pa-m3/mole)
VP: 2.64E-022 mm Hg (source: MPBPVP)
WS: 2.82E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.98 (KowWin est)
Log Kaw used: -10.742 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.722
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5913
Biowin2 (Non-Linear Model) : 0.4910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7809 (weeks )
Biowin4 (Primary Survey Model) : 4.0400 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0949
Biowin6 (MITI Non-Linear Model): 0.5787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7135
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): 8.77E-017 Pa (6.58E-019 mm Hg)
Log Koa (Koawin est ): 24.722
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.42E+010
Octanol/air (Koa) model: 1.29E+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 = 203.8268 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 219.0268 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.586 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 : 4.238E+006 L/kg (MCI method)
Log Koc: 6.627 (MCI method)
Koc : 3.331E+007 L/kg (Kow method)
Log Koc: 7.523 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.271E-002 L/mol-sec
Kb Half-Life at pH 8: 127.932 days
Kb Half-Life at pH 7: 3.503 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.702 (BCF = 5.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1789 days (HL = 15.1 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.008 (BAF = 0.9821)
log Kow used: 13.98 (estimated)
Volatilization from Water:
Henry LC: 4.43E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.554E+009 hours (1.481E+008 days)
Half-Life from Model Lake : 3.877E+010 hours (1.615E+009 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 0.0572 0.575 1000
Water 24.4 360 1000
Soil 75.5 720 1000
Sediment 0.00064 3.24e+003 0
Persistence Time: 468 hr