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: 74061-79-3
SMILES : C1C2C(COC2c3cc4c(cc3O)OCO4)C(O1)c5cc6c(cc5)OCO6
CHEM :
MOL FOR: C20 H18 O7
MOL WT : 370.36
------------------------------ 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) = 2.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.62E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.16E-009 (Modified Grain method)
Subcooled liquid VP: 4.38E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.84E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 51.21
log Kow used: 2.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6862 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.29E-019 atm-m3/mole (5.36E-014 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: 4.396E-013 atm-m3/mole (4.455E-008 Pa-m3/mole)
VP: 4.62E-011 mm Hg (source: MPBPVP)
WS: 51.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (KowWin est)
Log Kaw used: -16.665 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.635
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5200
Biowin2 (Non-Linear Model) : 0.6884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1873 (months )
Biowin4 (Primary Survey Model) : 3.6421 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5838
Biowin6 (MITI Non-Linear Model): 0.3125
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3022
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): 5.84E-007 Pa (4.38E-009 mm Hg)
Log Koa (Koawin est ): 19.635
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.14
Octanol/air (Koa) model: 1.06E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 240.5323 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.534 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.102E+004 L/kg (MCI method)
Log Koc: 4.323 (MCI method)
Koc : 462.8 L/kg (Kow method)
Log Koc: 2.665 (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 = 1.629 (BCF = 42.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7663 days (HL = 0.1713 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.610 (BCF = 40.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.610 (BAF = 40.77)
log Kow used: 2.97 (estimated)
Volatilization from Water:
Henry LC: 5.29E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.13E+015 hours (8.875E+013 days)
Half-Life from Model Lake : 2.324E+016 hours (9.682E+014 days)
Removal In Wastewater Treatment:
Total removal: 5.44 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.32 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 6.32e-010 1.07 1000
Water 7.14 1.44e+003 1000
Soil 81.4 2.88e+003 1000
Sediment 11.4 1.3e+004 0
Persistence Time: 3.22e+003 hr