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: 80557-10-4
SMILES : O=C2c1cccc(O)c1C(=O)c3c2cc(c(O)c3OC)COCC
CHEM :
MOL FOR: C18 H16 O6
MOL WT : 328.32
------------------------------ 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) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 503.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.34E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.78E-010 (Modified Grain method)
Subcooled liquid VP: 4.5E-010 mm Hg (25 deg C, Mod-Grain method)
: 6E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.065
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 77.885 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.40E-017 atm-m3/mole (4.45E-012 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: 4.612E-013 atm-m3/mole (4.673E-008 Pa-m3/mole)
VP: 4.34E-012 mm Hg (source: MPBPVP)
WS: 4.07 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -14.745 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6211
Biowin2 (Non-Linear Model) : 0.1275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4746 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4764 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3234
Biowin6 (MITI Non-Linear Model): 0.0937
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3877
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): 6E-008 Pa (4.5E-010 mm Hg)
Log Koa (Koawin est ): 18.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 50
Octanol/air (Koa) model: 2.48E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.9205 E-12 cm3/molecule-sec
Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.215 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 : 7847 L/kg (MCI method)
Log Koc: 3.895 (MCI method)
Koc : 8455 L/kg (Kow method)
Log Koc: 3.927 (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 = 1.232 (BCF = 17.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6880 days (HL = 0.002051 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.803 (BCF = 6.355)
Log BAF Arnot-Gobas method (upper trophic) = 0.803 (BAF = 6.355)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 4.4E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.411E+013 hours (1.005E+012 days)
Half-Life from Model Lake : 2.63E+014 hours (1.096E+013 days)
Removal In Wastewater Treatment:
Total removal: 8.62 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.47 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 8.63e-007 6.43 1000
Water 10.5 900 1000
Soil 84.7 1.8e+003 1000
Sediment 4.78 8.1e+003 0
Persistence Time: 1.93e+003 hr