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CAS Number: 14907-98-3
SMILES : O=C3C(O)=C(C)C4CC2OC(=O)C(OC(=O)C=C(C)C)C1C5(OCC12C(C4(C)C3)C(O)C5O)C
(=O)OC
CHEM :
MOL FOR: C26 H32 O11
MOL WT : 520.54
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 666.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 290.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.26E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 7.01E-018 (Modified Grain method)
Subcooled liquid VP: 4.65E-017 mm Hg (25 deg C, Mod-Grain method)
: 6.2E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 108
log Kow used: 0.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.363 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.88E-017 atm-m3/mole (3.93E-012 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: 3.336E-022 atm-m3/mole (3.380E-017 Pa-m3/mole)
VP: 5.26E-020 mm Hg (source: MPBPVP)
WS: 108 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.81 (KowWin est)
Log Kaw used: -14.800 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6061
Biowin2 (Non-Linear Model) : 0.8963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2819 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6797 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1548
Biowin6 (MITI Non-Linear Model): 0.4260
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4572
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): 6.2E-015 Pa (4.65E-017 mm Hg)
Log Koa (Koawin est ): 15.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E+008
Octanol/air (Koa) model: 1E+003
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 = 195.8903 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.655 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 Hrs
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 : 234.7 L/kg (MCI method)
Log Koc: 2.370 (MCI method)
Koc : 3.342 L/kg (Kow method)
Log Koc: 0.524 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.462E-004 L/mol-sec
Kb Half-Life at pH 8: 150.238 years
Kb Half-Life at pH 7: 1502.385 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) = -2.9768 days (HL = 0.001055 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.005 (BCF = 1.011)
Log BAF Arnot-Gobas method (upper trophic) = 0.005 (BAF = 1.011)
log Kow used: 0.81 (estimated)
Volatilization from Water:
Henry LC: 3.88E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.443E+013 hours (1.434E+012 days)
Half-Life from Model Lake : 3.756E+014 hours (1.565E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.0348 0.769 1000
Water 20.5 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.277 8.1e+003 0
Persistence Time: 1.01e+003 hr