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CAS Number: 536-08-3
SMILES : c1c(O)c(O)c(O)cc1C(=O)Oc2cc(C(=O)O)cc(O)c2O
CHEM : Digallic acid
MOL FOR: C14 H10 O9
MOL WT : 322.23
------------------------------ 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) = 0.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 565.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 242.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.9E-012 (Modified Grain method)
MP (exp database): 269 dec deg C
Subcooled liquid VP: 6.83E-012 mm Hg (25 deg C, Mod-Grain method)
: 9.11E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5365
log Kow used: 0.95 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 500 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.631 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.15E-030 atm-m3/mole (3.19E-025 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: 1.122E-018 atm-m3/mole (1.137E-013 Pa-m3/mole)
VP: 1.42E-014 mm Hg (source: MPBPVP)
WS: 5.37E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.95 (KowWin est)
Log Kaw used: -27.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.840
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5242
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9971 (weeks )
Biowin4 (Primary Survey Model) : 3.8180 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8282
Biowin6 (MITI Non-Linear Model): 0.7383
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2954
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.11E-010 Pa (6.83E-012 mm Hg)
Log Koa (Koawin est ): 28.840
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.29E+003
Octanol/air (Koa) model: 1.7E+016
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 = 172.9705 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.742 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 : 593.6 L/kg (MCI method)
Log Koc: 2.773 (MCI method)
Koc : 28.17 L/kg (Kow method)
Log Koc: 1.450 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.093E-001 L/mol-sec
Kb Half-Life at pH 8: 8.822 days
Kb Half-Life at pH 7: 88.223 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -4.9865 days (HL = 1.032e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.023 (BCF = 1.053)
Log BAF Arnot-Gobas method (upper trophic) = 0.023 (BAF = 1.053)
log Kow used: 0.95 (estimated)
Volatilization from Water:
Henry LC: 3.15E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.336E+026 hours (1.39E+025 days)
Half-Life from Model Lake : 3.64E+027 hours (1.517E+026 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 2.44e-017 1.48 1000
Water 16.6 360 1000
Soil 83.1 720 1000
Sediment 0.376 3.24e+003 0
Persistence Time: 778 hr