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CAS Num: 000498-02-2
SMILES : O=C(c(ccc(O)c1OC)c1)C
CHEM : Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.0001 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0134 (Modified Grain method)
MP (exp database): 115 deg C
BP (exp database): 297 deg C
Subcooled liquid VP: 0.000777 mm Hg (25 deg C, Mod-Grain method)
: 0.104 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8653
log Kow used: 1.02 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
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 : 6.04E-011 atm-m3/mole (6.12E-006 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: 2.527E-009 atm-m3/mole (2.560E-004 Pa-m3/mole)
VP: 0.0001 mm Hg (source: MPBPVP)
WS: 8.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.02 (KowWin est)
Log Kaw used: -8.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.627
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): 0.104 Pa (0.000777 mm Hg)
Log Koa (Koawin est ): 9.627
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.9E-005
Octanol/air (Koa) model: 0.00104
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00104
Mackay model : 0.00231
Octanol/air (Koa) model: 0.0768
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3513 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.693 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00168 (Junge-Pankow, Mackay avg)
0.0768 (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 : 80.85 L/kg (Kow method)
Log Koc: 1.908 (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 = -0.246 (BCF = 0.5672 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5108 days (HL = 0.03085 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.171 (BCF = 1.482)
Log BAF Arnot-Gobas method (upper trophic) = 0.171 (BAF = 1.482)
log Kow used: 1.02 (estimated)
Volatilization from Water:
Henry LC: 1.09E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.924E+005 hours (2.885E+004 days)
Half-Life from Model Lake : 7.554E+006 hours (3.147E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.0205 9.39 1000
Water 22.7 360 1000
Soil 77.2 720 1000
Sediment 0.0824 3.24e+003 0
Persistence Time: 702 hr