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CAS Number: 552-41-0
SMILES : COc1ccc(C(=O)(C))c(O)c1
CHEM : 2-HYDROXY-4-METHOXY-ACETOPHENON
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.05
Log Kow (Exper. database match) = 1.98
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00108 (Modified Grain method)
VP (Pa, 25 deg C) : 0.145 (Modified Grain method)
MP (exp database): 52.5 deg C
Subcooled liquid VP: 0.00194 mm Hg (25 deg C, Mod-Grain method)
: 0.259 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4965
log Kow used: 1.98 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1375e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.60E-008 atm-m3/mole (7.70E-003 Pa-m3/mole)
Group Method: 1.09E-009 atm-m3/mole (1.11E-004 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: 4.756E-008 atm-m3/mole (4.819E-003 Pa-m3/mole)
VP: 0.00108 mm Hg (source: MPBPVP)
WS: 4.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.98 (exp database)
Log Kaw used: -5.508 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.488
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9230
Biowin2 (Non-Linear Model) : 0.9662
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8077 (weeks )
Biowin4 (Primary Survey Model) : 3.7026 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6204
Biowin6 (MITI Non-Linear Model): 0.6840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2575
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): 0.259 Pa (0.00194 mm Hg)
Log Koa (Koawin est ): 7.488
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E-005
Octanol/air (Koa) model: 7.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000419
Mackay model : 0.000927
Octanol/air (Koa) model: 0.000604
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.0716 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000673 (Junge-Pankow, Mackay avg)
0.000604 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.54 L/kg (MCI method)
Log Koc: 1.639 (MCI method)
Koc : 274.6 L/kg (Kow method)
Log Koc: 2.439 (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 v3.00):
Log BCF from regression-based method = 0.388 (BCF = 2.445 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2152 days (HL = 0.06092 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.817 (BCF = 6.561)
Log BAF Arnot-Gobas method (upper trophic) = 0.817 (BAF = 6.561)
log Kow used: 1.98 (expkow database)
Volatilization from Water:
Henry LC: 7.6E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9932 hours (413.8 days)
Half-Life from Model Lake : 1.085E+005 hours (4519 days)
Removal In Wastewater Treatment:
Total removal: 2.23 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.13 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 0.133 1.28 1000
Water 30.8 360 1000
Soil 69 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 435 hr