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CAS Number: 69959-44-0
SMILES : OC(=O)c1ccc(O)cc1
CHEM :
MOL FOR: C7 H6 O3
MOL WT : 138.12
------------------------------ 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) = 1.39
Log Kow (Exper. database match) = 1.58
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.03E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000938 (Modified Grain method)
MP (exp database): 214.5 deg C
VP (exp database): 1.92E-07 mm Hg (2.56E-005 Pa) at 25 deg C
Subcooled liquid VP: 1.44E-005 mm Hg (25 deg C, exp database VP )
: 0.00192 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.45e+004
log Kow used: 1.58 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4872.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-011 atm-m3/mole (1.14E-006 Pa-m3/mole)
Group Method: 5.60E-012 atm-m3/mole (5.68E-007 Pa-m3/mole)
Exper Database: 6.98E-12 atm-m3/mole (7.07E-007 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: 8.811E-011 atm-m3/mole (8.928E-006 Pa-m3/mole)
VP: 7.03E-006 mm Hg (source: MPBPVP)
WS: 1.45E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (exp database)
Log Kaw used: -9.545 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.125
Log Koa (experimental database): 8.080
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9745
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0382 (weeks )
Biowin4 (Primary Survey Model) : 3.6959 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7753
Biowin6 (MITI Non-Linear Model): 0.8757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8007
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): 0.00192 Pa (1.44E-005 mm Hg)
Log Koa (Exp database): 8.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00156
Octanol/air (Koa) model: 2.95E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0534
Mackay model : 0.111
Octanol/air (Koa) model: 0.00236
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.0001 E-12 cm3/molecule-sec
Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.873 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0823 (Junge-Pankow, Mackay avg)
0.00236 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.26 L/kg (MCI method)
Log Koc: 1.328 (MCI method)
Koc : 15.72 L/kg (Kow method)
Log Koc: 1.197 (Kow method)
Experimental Log Koc: 1.43 (database)
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) = -1.2406 days (HL = 0.05746 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.536 (BCF = 3.434)
Log BAF Arnot-Gobas method (upper trophic) = 0.536 (BAF = 3.434)
log Kow used: 1.58 (expkow database)
Volatilization from Water:
Henry LC: 6.98E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9.858E+007 hours (4.107E+006 days)
Half-Life from Model Lake : 1.075E+009 hours (4.481E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.000144 19.7 1000
Water 26.3 360 1000
Soil 73.6 720 1000
Sediment 0.0715 3.24e+003 0
Persistence Time: 677 hr