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CAS Num: 000099-93-4
SMILES : O=C(c(ccc(O)c1)c1)C
CHEM : Ethanone, 1-(4-hydroxyphenyl)-
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ 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) = 1.19
Log Kow (Exper. database match) = 1.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00196 (Modified Grain method)
VP (Pa, 25 deg C) : 0.261 (Modified Grain method)
MP (exp database): 109.5 deg C
BP (exp database): 147-148 @ 3 mm Hg deg C
Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)
: 1.76 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.322e+004
log Kow used: 1.35 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9900 mg/L (22 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9805e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-009 atm-m3/mole (1.03E-004 Pa-m3/mole)
Group Method: 1.34E-009 atm-m3/mole (1.36E-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: 1.512E-008 atm-m3/mole (1.532E-003 Pa-m3/mole)
VP: 0.00196 mm Hg (source: MPBPVP)
WS: 2.32E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (exp database)
Log Kaw used: -7.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.730
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8054
Biowin2 (Non-Linear Model) : 0.8221
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9322 (weeks )
Biowin4 (Primary Survey Model) : 3.6688 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5223
Biowin6 (MITI Non-Linear Model): 0.6028
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0636
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): 1.76 Pa (0.0132 mm Hg)
Log Koa (Koawin est ): 8.730
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-006
Octanol/air (Koa) model: 0.000132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-005
Mackay model : 0.000136
Octanol/air (Koa) model: 0.0104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.6229 E-12 cm3/molecule-sec
Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.191 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.9E-005 (Junge-Pankow, Mackay avg)
0.0104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 66.59 L/kg (MCI method)
Log Koc: 1.823 (MCI method)
Koc : 108.2 L/kg (Kow method)
Log Koc: 2.034 (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 = -0.027 (BCF = 0.9389 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2412 days (HL = 0.05738 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.390 (BCF = 2.455)
Log BAF Arnot-Gobas method (upper trophic) = 0.390 (BAF = 2.455)
log Kow used: 1.35 (expkow database)
Volatilization from Water:
Henry LC: 1.34E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.098E+005 hours (2.124E+004 days)
Half-Life from Model Lake : 5.562E+006 hours (2.317E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.0243 8.38 1000
Water 21 360 1000
Soil 78.9 720 1000
Sediment 0.0954 3.24e+003 0
Persistence Time: 717 hr