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: 207285-00-5
SMILES : Cc1cc(c(c2c1c3cc(cc(c3O2)C(=O)O)OC)O)OC
CHEM :
MOL FOR: C16 H14 O6
MOL WT : 302.29
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-008 (Modified Grain method)
Subcooled liquid VP: 1.35E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.8E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8406
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.32E-016 atm-m3/mole (3.37E-011 Pa-m3/mole)
Group Method: 7.56E-014 atm-m3/mole (7.66E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.470E-011 atm-m3/mole (8.582E-006 Pa-m3/mole)
VP: 1.79E-010 mm Hg (source: MPBPVP)
WS: 0.841 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -13.867 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3467
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4262 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6219 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9067
Biowin6 (MITI Non-Linear Model): 0.8033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8992
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): 1.8E-006 Pa (1.35E-008 mm Hg)
Log Koa (Koawin est ): 17.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67
Octanol/air (Koa) model: 6.56E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.3190 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.559 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 954.1 L/kg (MCI method)
Log Koc: 2.980 (MCI method)
Koc : 253.3 L/kg (Kow method)
Log Koc: 2.404 (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) = -2.0312 days (HL = 0.009307 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.818 (BCF = 6.578)
Log BAF Arnot-Gobas method (upper trophic) = 0.818 (BAF = 6.578)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 7.56E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.346E+010 hours (5.61E+008 days)
Half-Life from Model Lake : 1.469E+011 hours (6.12E+009 days)
Removal In Wastewater Treatment:
Total removal: 14.47 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.27 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 5.01e-005 3.12 1000
Water 11.8 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.626 8.1e+003 0
Persistence Time: 1.83e+003 hr