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: 621-37-4
SMILES : OC(=O)Cc1cc(O)ccc1
CHEM : Benzeneacetic acid, 3-hydroxy-
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ 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) = 0.95
Log Kow (Exper. database match) = 0.85
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.7E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0036 (Modified Grain method)
MP (exp database): 132 deg C
BP (exp database): 190 @ 11 mm Hg deg C
Subcooled liquid VP: 0.00032 mm Hg (25 deg C, Mod-Grain method)
: 0.0426 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.317e+005
log Kow used: 0.85 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0403e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.60E-012 atm-m3/mole (4.66E-007 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: 4.104E-011 atm-m3/mole (4.159E-006 Pa-m3/mole)
VP: 2.7E-005 mm Hg (source: MPBPVP)
WS: 1.32E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.85 (exp database)
Log Kaw used: -9.726 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.576
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9183
Biowin2 (Non-Linear Model) : 0.9515
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2091 (weeks )
Biowin4 (Primary Survey Model) : 3.9850 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4821
Biowin6 (MITI Non-Linear Model): 0.5280
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6001
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): 0.0427 Pa (0.00032 mm Hg)
Log Koa (Koawin est ): 10.576
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.03E-005
Octanol/air (Koa) model: 0.00925
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00253
Mackay model : 0.00559
Octanol/air (Koa) model: 0.425
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.6395 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.266 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00406 (Junge-Pankow, Mackay avg)
0.425 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.97 L/kg (MCI method)
Log Koc: 1.579 (MCI method)
Koc : 6.205 L/kg (Kow method)
Log Koc: 0.793 (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) = -1.2791 days (HL = 0.05259 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.145 (BCF = 1.395)
Log BAF Arnot-Gobas method (upper trophic) = 0.145 (BAF = 1.395)
log Kow used: 0.85 (expkow database)
Volatilization from Water:
Henry LC: 4.6E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.57E+008 hours (6.542E+006 days)
Half-Life from Model Lake : 1.713E+009 hours (7.136E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 8.94e-005 4.53 1000
Water 23.2 360 1000
Soil 76.7 720 1000
Sediment 0.0789 3.24e+003 0
Persistence Time: 706 hr