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: 176257-85-5
SMILES : COc1cc(c(c(c1c2cc(c3c(c2O)C(=O)c4c(O3)c(ccc4)O)O)O)C(=O)c5ccccc5)O
CHEM :
MOL FOR: C27 H18 O9
MOL WT : 486.44
------------------------------ 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) = 6.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 748.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 328.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.77E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 7.69E-019 (Modified Grain method)
Subcooled liquid VP: 1.57E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.1E-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): 0.0004251
log Kow used: 6.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010166 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.68E-024 atm-m3/mole (7.79E-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: 8.688E-018 atm-m3/mole (8.803E-013 Pa-m3/mole)
VP: 5.77E-021 mm Hg (source: MPBPVP)
WS: 0.000425 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.77 (KowWin est)
Log Kaw used: -21.503 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5006
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2669 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4591 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2946
Biowin6 (MITI Non-Linear Model): 0.0281
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0037
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): 2.09E-015 Pa (1.57E-017 mm Hg)
Log Koa (Koawin est ): 28.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.43E+009
Octanol/air (Koa) model: 4.6E+015
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 = 201.5296 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.637 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 : 1.467E+006 L/kg (MCI method)
Log Koc: 6.166 (MCI method)
Koc : 8.936E+005 L/kg (Kow method)
Log Koc: 5.951 (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 = 3.550 (BCF = 3549 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2712 days (HL = 0.0005355 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.786 (BCF = 6.115)
Log BAF Arnot-Gobas method (upper trophic) = 0.786 (BAF = 6.116)
log Kow used: 6.77 (estimated)
Volatilization from Water:
Henry LC: 7.68E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.681E+020 hours (7.006E+018 days)
Half-Life from Model Lake : 1.834E+021 hours (7.643E+019 days)
Removal In Wastewater Treatment:
Total removal: 93.71 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.94 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 4.26e-006 1.27 1000
Water 2.18 900 1000
Soil 43.2 1.8e+003 1000
Sediment 54.7 8.1e+003 0
Persistence Time: 3.81e+003 hr