This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 152041-17-3
SMILES : CC1=CC(=O)c2c(O1)c(c(cc2O)O)C3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)O
)O
CHEM :
MOL FOR: C23 H22 O13
MOL WT : 506.42
------------------------------ 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) = 0.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 778.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 342.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.73E-022 (Modified Grain method)
Subcooled liquid VP: 5.38E-021 mm Hg (25 deg C, Mod-Grain method)
: 7.17E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 506
log Kow used: 0.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13697 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.96E-037 atm-m3/mole (1.01E-031 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: 1.712E-027 atm-m3/mole (1.735E-022 Pa-m3/mole)
VP: 1.3E-024 mm Hg (source: MPBPVP)
WS: 506 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: -34.390 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5273
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8928 (weeks )
Biowin4 (Primary Survey Model) : 3.9780 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7889
Biowin6 (MITI Non-Linear Model): 0.1734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1162
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): 7.17E-019 Pa (5.38E-021 mm Hg)
Log Koa (Koawin est ): 35.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.18E+012
Octanol/air (Koa) model: 3.89E+022
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 = 296.7864 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.948 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 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 : 206.1 L/kg (MCI method)
Log Koc: 2.314 (MCI method)
Koc : 30.19 L/kg (Kow method)
Log Koc: 1.480 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.604E-002 L/mol-sec
Kb Half-Life at pH 8: 174.254 days
Kb Half-Life at pH 7: 4.771 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) = -5.7723 days (HL = 1.689e-006 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: 9.96E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.323E+033 hours (5.512E+031 days)
Half-Life from Model Lake : 1.443E+034 hours (6.013E+032 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 8.88e-015 0.734 1000
Water 17.7 360 1000
Soil 82.1 720 1000
Sediment 0.173 3.24e+003 0
Persistence Time: 764 hr