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: 127498-36-6
SMILES : COC(=O)C(=Cc1cc(c(cc1)O)O)Oc2c(cc(cc2)C=CC(=O)OC(Cc3cc(c(cc3)O)O)C(=O
)O)O
CHEM :
MOL FOR: C28 H24 O12
MOL WT : 552.50
------------------------------ 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) = 2.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 760.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 334.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73E-019 (Modified Grain method)
Subcooled liquid VP: 6.59E-018 mm Hg (25 deg C, Mod-Grain method)
: 8.79E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.13
log Kow used: 2.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6178 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Ethers-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.32E-035 atm-m3/mole (5.39E-030 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: 1.055E-022 atm-m3/mole (1.069E-017 Pa-m3/mole)
VP: 2.05E-021 mm Hg (source: MPBPVP)
WS: 14.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.74 (KowWin est)
Log Kaw used: -32.663 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.403
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6712
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7722 (weeks )
Biowin4 (Primary Survey Model) : 4.1012 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4400
Biowin6 (MITI Non-Linear Model): 0.0647
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5015
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): 8.79E-016 Pa (6.59E-018 mm Hg)
Log Koa (Koawin est ): 35.403
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.41E+009
Octanol/air (Koa) model: 6.21E+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 = 161.2897 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 163.9497 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.796 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.783 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 1.266E+005 L/kg (MCI method)
Log Koc: 5.103 (MCI method)
Koc : 269.3 L/kg (Kow method)
Log Koc: 2.430 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.058E-002 L/mol-sec
Kb Half-Life at pH 8: 2.075 years
Kb Half-Life at pH 7: 20.750 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) = -4.3790 days (HL = 4.178e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.609 (BCF = 4.061)
Log BAF Arnot-Gobas method (upper trophic) = 0.609 (BAF = 4.061)
log Kow used: 2.74 (estimated)
Volatilization from Water:
Henry LC: 5.32E-035 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.587E+031 hours (1.078E+030 days)
Half-Life from Model Lake : 2.822E+032 hours (1.176E+031 days)
Removal In Wastewater Treatment:
Total removal: 4.00 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.89 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 2.59e-016 0.954 1000
Water 9.33 360 1000
Soil 61.3 720 1000
Sediment 29.4 3.24e+003 0
Persistence Time: 1.07e+003 hr