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CAS Number: 134476-92-9
SMILES : CC(=O)OC1C=C(C(C(C1OC(=O)C)OC(=O)c2ccccc2)OC(=O)C)COC(=O)c3ccccc3
CHEM :
MOL FOR: C27 H26 O10
MOL WT : 510.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 554.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 220.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.08E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-009 (Modified Grain method)
Subcooled liquid VP: 1.12E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.5E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3305
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0089 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.53E-016 atm-m3/mole (5.60E-011 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: 1.845E-011 atm-m3/mole (1.870E-006 Pa-m3/mole)
VP: 9.08E-012 mm Hg (source: MPBPVP)
WS: 0.331 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -13.646 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.476
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6316
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8161 (weeks )
Biowin4 (Primary Survey Model) : 4.2658 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1009
Biowin6 (MITI Non-Linear Model): 0.7719
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0490
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): 1.49E-007 Pa (1.12E-009 mm Hg)
Log Koa (Koawin est ): 17.476
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 20.1
Octanol/air (Koa) model: 7.35E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.9566 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.189 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.612E+007 L/kg (MCI method)
Log Koc: 7.207 (MCI method)
Koc : 817.3 L/kg (Kow method)
Log Koc: 2.912 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.212E-001 L/mol-sec
Kb Half-Life at pH 8: 24.979 days
Kb Half-Life at pH 7: 249.789 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.192 (BCF = 155.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.9619 days (HL = 0.0001092 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.683)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.683)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 5.53E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.392E+012 hours (9.967E+010 days)
Half-Life from Model Lake : 2.61E+013 hours (1.087E+012 days)
Removal In Wastewater Treatment:
Total removal: 22.95 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.69 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 5.25e-006 0.504 1000
Water 3.02 360 1000
Soil 39.8 720 1000
Sediment 57.1 3.24e+003 0
Persistence Time: 1.65e+003 hr