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CAS Number: 133585-55-4
SMILES : CC(=O)OC1CC2C(C(C1(C)C)CC(=O)OC)(C3CC(C4(C(OC(=O)C(C4(C3=C)O2)O)c5coc
c5)C)OC(=O)C)C
CHEM :
MOL FOR: C31 H40 O11
MOL WT : 588.66
------------------------------ 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) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 627.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 271.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.93E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 5.24E-015 (Modified Grain method)
Subcooled liquid VP: 2.05E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.73E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.026
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2542 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 : 1.43E-015 atm-m3/mole (1.45E-010 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: 4.332E-018 atm-m3/mole (4.390E-013 Pa-m3/mole)
VP: 3.93E-017 mm Hg (source: MPBPVP)
WS: 7.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -13.233 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.513
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2397
Biowin2 (Non-Linear Model) : 0.8536
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7620 (months )
Biowin4 (Primary Survey Model) : 3.4202 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9626
Biowin6 (MITI Non-Linear Model): 0.2229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8725
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): 2.73E-012 Pa (2.05E-014 mm Hg)
Log Koa (Koawin est ): 15.513
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E+006
Octanol/air (Koa) model: 800
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 = 196.8041 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.652 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.03E+006 L/kg (MCI method)
Log Koc: 6.013 (MCI method)
Koc : 35.73 L/kg (Kow method)
Log Koc: 1.553 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.236E-002 L/mol-sec
Kb Half-Life at pH 8: 153.208 days
Kb Half-Life at pH 7: 4.195 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.169 (BCF = 14.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.6200 days (HL = 0.0002399 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.503 (BCF = 3.185)
Log BAF Arnot-Gobas method (upper trophic) = 0.503 (BAF = 3.185)
log Kow used: 2.28 (estimated)
Volatilization from Water:
Henry LC: 1.43E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.934E+011 hours (4.139E+010 days)
Half-Life from Model Lake : 1.084E+013 hours (4.515E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.51 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 0.0122 1.24 1000
Water 1.98 1.44e+003 1000
Soil 33.8 2.88e+003 1000
Sediment 64.2 1.3e+004 0
Persistence Time: 4.4e+003 hr