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: 89-84-9
SMILES : O=C(c(c(O)cc(O)c1)c1)C
CHEM : Ethanone, 1-(2,4-dihydroxyphenyl)-
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ 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) = 1.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.9E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00253 (Modified Grain method)
MP (exp database): 146 deg C
Subcooled liquid VP: 0.00032 mm Hg (25 deg C, Mod-Grain method)
: 0.0427 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.507e+004
log Kow used: 1.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-010 atm-m3/mole (1.35E-005 Pa-m3/mole)
Group Method: 1.65E-013 atm-m3/mole (1.68E-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: 2.524E-010 atm-m3/mole (2.557E-005 Pa-m3/mole)
VP: 1.9E-005 mm Hg (source: MPBPVP)
WS: 1.51E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.49 (KowWin est)
Log Kaw used: -8.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9136
Biowin2 (Non-Linear Model) : 0.9014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9532 (weeks )
Biowin4 (Primary Survey Model) : 3.6854 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5307
Biowin6 (MITI Non-Linear Model): 0.5801
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2398
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): 0.0427 Pa (0.00032 mm Hg)
Log Koa (Koawin est ): 9.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.03E-005
Octanol/air (Koa) model: 0.00138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00253
Mackay model : 0.00559
Octanol/air (Koa) model: 0.0997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.3820 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 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)
0.0997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 87.28 L/kg (MCI method)
Log Koc: 1.941 (MCI method)
Koc : 189.9 L/kg (Kow method)
Log Koc: 2.279 (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 = 0.065 (BCF = 1.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9783 days (HL = 0.01051 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.230 (BCF = 1.697)
Log BAF Arnot-Gobas method (upper trophic) = 0.230 (BAF = 1.697)
log Kow used: 1.49 (estimated)
Volatilization from Water:
Henry LC: 1.34E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.389E+006 hours (2.246E+005 days)
Half-Life from Model Lake : 5.879E+007 hours (2.45E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 0.00245 1.28 1000
Water 19.9 360 1000
Soil 80 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 732 hr