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: 67526-82-3
SMILES : c1ccc(c(c1)c2ccc(cc2)O)C(=O)O
CHEM :
MOL FOR: C13 H10 O3
MOL WT : 214.22
------------------------------ 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) = 2.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.92E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.23E-006 (Modified Grain method)
Subcooled liquid VP: 1.55E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000207 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 553
log Kow used: 2.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1271.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.66E-013 atm-m3/mole (8.78E-008 Pa-m3/mole)
Group Method: 4.45E-013 atm-m3/mole (4.51E-008 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: 3.527E-011 atm-m3/mole (3.574E-006 Pa-m3/mole)
VP: 6.92E-008 mm Hg (source: MPBPVP)
WS: 553 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (KowWin est)
Log Kaw used: -10.451 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.271
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9382
Biowin2 (Non-Linear Model) : 0.9644
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8700 (weeks )
Biowin4 (Primary Survey Model) : 3.5861 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5818
Biowin6 (MITI Non-Linear Model): 0.5587
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4189
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): 0.000207 Pa (1.55E-006 mm Hg)
Log Koa (Koawin est ): 13.271
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0145
Octanol/air (Koa) model: 4.58
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.344
Mackay model : 0.537
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.7232 E-12 cm3/molecule-sec
Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.990 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.441 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 763.3 L/kg (MCI method)
Log Koc: 2.883 (MCI method)
Koc : 76.28 L/kg (Kow method)
Log Koc: 1.882 (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) = -0.0947 days (HL = 0.8041 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.759 (BCF = 57.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.759 (BAF = 57.48)
log Kow used: 2.82 (estimated)
Volatilization from Water:
Henry LC: 4.45E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.926E+009 hours (8.024E+007 days)
Half-Life from Model Lake : 2.101E+010 hours (8.753E+008 days)
Removal In Wastewater Treatment:
Total removal: 4.42 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.31 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 1.28e-005 9.98 1000
Water 16.4 360 1000
Soil 83.1 720 1000
Sediment 0.46 3.24e+003 0
Persistence Time: 781 hr