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CAS Number: 131959-62-1
SMILES : C0C(C(C2(O0)C%11C45CC6(O%11)C7(C4c8c(c(c(cc8C(=O)OC9C%10C(C(COC(=O)c%
12cc(c(c(c%12c3c(c(c(cc3C(=O)O%10)O)O)O)O)O)O)OC9OC(=O)c1cc(c(c(c1)O)
O)O)OC5(=O))O)O)OC7(C6(O2)O)O)O)O)O
CHEM :
MOL FOR: C47 H36 O31
MOL WT : 1096.79
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1625.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0 (Modified Grain method)
VP (Pa, 25 deg C) : 0 (Modified Grain method)
Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)
: 0 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01943
log Kow used: 0.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00040398 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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]:
not available
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3812
Biowin2 (Non-Linear Model) : 0.2370
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9762 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1546 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9935
Biowin6 (MITI Non-Linear Model): 0.0033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6105
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Insufficient Data Available.
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 259.3592 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.693 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0935 (Junge-Pankow, Mackay avg)
0.294 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.745E+009 L/kg (MCI method)
Log Koc: 9.242 (MCI method)
Koc : 33.27 L/kg (Kow method)
Log Koc: 1.522 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.460E-001 L/mol-sec
Kb Half-Life at pH 8: 32.612 days
Kb Half-Life at pH 7: 326.124 days
(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) = -11.9936 days (HL = 1.015e-012 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.914)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.914)
log Kow used: 0.04 (estimated)
Volatilization from Water:
Henry LC: 7.43E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.611E+010 hours (1.088E+009 days)
Half-Life from Model Lake : 2.848E+011 hours (1.187E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00371 0.99 1000
Water 0.678 4.32e+003 1000
Soil 40.7 8.64e+003 1000
Sediment 58.6 3.89e+004 0
Persistence Time: 1.12e+004 hr