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CAS Number: 133585-56-5
SMILES : CC(=O)OC1CC2C(C(C1(C)C)C(C(=O)OC)O)(C3CC(C4(C(OC(=O)C(C4(C3=C)O2)O)c5
cocc5)C)OC(=O)C)C
CHEM :
MOL FOR: C31 H40 O12
MOL WT : 604.66
------------------------------ 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) = 1.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 659.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 287.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.7E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 6.27E-017 (Modified Grain method)
Subcooled liquid VP: 3.81E-016 mm Hg (25 deg C, Mod-Grain method)
: 5.07E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.8
log Kow used: 1.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.797 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.23E-013 atm-m3/mole (2.26E-008 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: 2.367E-020 atm-m3/mole (2.398E-015 Pa-m3/mole)
VP: 4.7E-019 mm Hg (source: MPBPVP)
WS: 15.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.14 (KowWin est)
Log Kaw used: -11.040 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.180
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3908
Biowin2 (Non-Linear Model) : 0.9343
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8866 (months )
Biowin4 (Primary Survey Model) : 3.5266 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9760
Biowin6 (MITI Non-Linear Model): 0.2252
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9316
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): 5.08E-014 Pa (3.81E-016 mm Hg)
Log Koa (Koawin est ): 12.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.91E+007
Octanol/air (Koa) model: 0.372
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.967
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 199.1770 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.644 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.967 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.274E+004 L/kg (MCI method)
Log Koc: 4.918 (MCI method)
Koc : 3.243 L/kg (Kow method)
Log Koc: 0.511 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.044E-001 L/mol-sec
Kb Half-Life at pH 8: 13.272 days
Kb Half-Life at pH 7: 132.722 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.166 (BCF = 1.466 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.2859 days (HL = 5.177e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.074 (BCF = 1.185)
Log BAF Arnot-Gobas method (upper trophic) = 0.074 (BAF = 1.185)
log Kow used: 1.14 (estimated)
Volatilization from Water:
Henry LC: 2.23E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.456E+009 hours (2.69E+008 days)
Half-Life from Model Lake : 7.043E+010 hours (2.935E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.0207 1.22 1000
Water 6.61 1.44e+003 1000
Soil 54.5 2.88e+003 1000
Sediment 38.8 1.3e+004 0
Persistence Time: 2.65e+003 hr