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: 81426-17-7
SMILES : COc1c(ccc(c1)C2C3COC(C3(CO2)O)c4cc(c(cc4)O)OC)O
CHEM :
MOL FOR: C20 H22 O7
MOL WT : 374.39
------------------------------ 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) = 0.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 514.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.77E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 7.69E-011 (Modified Grain method)
Subcooled liquid VP: 6.85E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.13E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5160
log Kow used: 0.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44869 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.22E-024 atm-m3/mole (5.29E-019 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: 5.509E-017 atm-m3/mole (5.582E-012 Pa-m3/mole)
VP: 5.77E-013 mm Hg (source: MPBPVP)
WS: 5.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.52 (KowWin est)
Log Kaw used: -21.671 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1861
Biowin2 (Non-Linear Model) : 0.0102
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1389 (months )
Biowin4 (Primary Survey Model) : 3.3683 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2703
Biowin6 (MITI Non-Linear Model): 0.0548
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3613
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): 9.13E-009 Pa (6.85E-011 mm Hg)
Log Koa (Koawin est ): 22.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 328
Octanol/air (Koa) model: 3.81E+009
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 = 141.7597 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.905 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 563 L/kg (MCI method)
Log Koc: 2.750 (MCI method)
Koc : 11.63 L/kg (Kow method)
Log Koc: 1.066 (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) = -2.6076 days (HL = 0.002468 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.9551)
Log BAF Arnot-Gobas method (upper trophic) = -0.020 (BAF = 0.9551)
log Kow used: 0.52 (estimated)
Volatilization from Water:
Henry LC: 5.22E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.17E+020 hours (9.043E+018 days)
Half-Life from Model Lake : 2.368E+021 hours (9.865E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 4.87e-013 1.81 1000
Water 10.1 1.44e+003 1000
Soil 89.5 2.88e+003 1000
Sediment 0.353 1.3e+004 0
Persistence Time: 2.73e+003 hr