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: 40246-10-4
SMILES : O=C4C(c1ccc(O)cc1)=COc3cc(OC2OC(C(O)C(O)C2O)CO)c(OC)cc34
CHEM :
MOL FOR: C22 H22 O10
MOL WT : 446.41
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 669.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 291.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.06E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 5.42E-018 (Modified Grain method)
Subcooled liquid VP: 3.73E-017 mm Hg (25 deg C, Mod-Grain method)
: 4.97E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4884
log Kow used: 0.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.966e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.74E-026 atm-m3/mole (4.81E-021 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: 4.883E-024 atm-m3/mole (4.948E-019 Pa-m3/mole)
VP: 4.06E-020 mm Hg (source: MPBPVP)
WS: 4.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.10 (KowWin est)
Log Kaw used: -23.713 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.813
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3409
Biowin2 (Non-Linear Model) : 0.9927
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7034 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9606 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9653
Biowin6 (MITI Non-Linear Model): 0.3517
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8303
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): 4.97E-015 Pa (3.73E-017 mm Hg)
Log Koa (Koawin est ): 23.813
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.03E+008
Octanol/air (Koa) model: 1.6E+011
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 = 293.4204 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.246 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 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 : 317.4 L/kg (MCI method)
Log Koc: 2.502 (MCI method)
Koc : 3.477 L/kg (Kow method)
Log Koc: 0.541 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -2.1094 days (HL = 0.007773 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.9248)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.9248)
log Kow used: 0.10 (estimated)
Volatilization from Water:
Henry LC: 4.74E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.61E+022 hours (1.087E+021 days)
Half-Life from Model Lake : 2.847E+023 hours (1.186E+022 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 1.88e-008 0.656 1000
Water 13.3 900 1000
Soil 86.4 1.8e+003 1000
Sediment 0.238 8.1e+003 0
Persistence Time: 1.76e+003 hr