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: 95873-69-1
SMILES : O([Na])C(=O)COc2c(O)cc1c(OC(=O)C=C1C)c2
CHEM :
MOL FOR: C12 H9 O6 Na1
MOL WT : 272.19
------------------------------ 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) = -3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 645.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 280.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.33E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 5.78E-014 (Modified Grain method)
Subcooled liquid VP: 2.9E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.87E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18721 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.54E-015 atm-m3/mole (3.59E-010 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: 1.551E-022 atm-m3/mole (1.571E-017 Pa-m3/mole)
VP: 4.33E-016 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.15 (KowWin est)
Log Kaw used: -12.839 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.689
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1230
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1493 (weeks )
Biowin4 (Primary Survey Model) : 4.2181 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8246
Biowin6 (MITI Non-Linear Model): 0.8041
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1355
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): 3.87E-011 Pa (2.9E-013 mm Hg)
Log Koa (Koawin est ): 9.689
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.76E+004
Octanol/air (Koa) model: 0.0012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0876
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.3648 E-12 cm3/molecule-sec
Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.451 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.0876 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.76 L/kg (MCI method)
Log Koc: 1.317 (MCI method)
Koc : 0.0372 L/kg (Kow method)
Log Koc: -1.429 (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) = -2.3644 days (HL = 0.004321 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.009 (BCF = 0.9784)
Log BAF Arnot-Gobas method (upper trophic) = -0.009 (BAF = 0.9784)
log Kow used: 0.66 (estimated)
Volatilization from Water:
Henry LC: 3.54E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.729E+011 hours (1.137E+010 days)
Half-Life from Model Lake : 2.977E+012 hours (1.24E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.113 1.43 1000
Water 32.3 360 1000
Soil 67.5 720 1000
Sediment 0.0872 3.24e+003 0
Persistence Time: 465 hr