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CAS Num: 000100-06-1
SMILES : O=C(c(ccc(OC)c1)c1)C
CHEM : Ethanone, 1-(4-methoxyphenyl)-
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 1.75
Log Kow (Exper. database match) = 1.74
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0133 (Modified Grain method)
VP (Pa, 25 deg C) : 1.77 (Modified Grain method)
MP (exp database): 38.5 deg C
BP (exp database): 258 deg C
VP (exp database): 6.44E-03 mm Hg (8.59E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00876 mm Hg (25 deg C, exp database VP )
: 1.17 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2474
log Kow used: 1.74 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3616.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.80E-007 atm-m3/mole (5.88E-002 Pa-m3/mole)
Group Method: 8.88E-006 atm-m3/mole (9.00E-001 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: 1.062E-006 atm-m3/mole (1.076E-001 Pa-m3/mole)
VP: 0.0133 mm Hg (source: MPBPVP)
WS: 2.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (exp database)
Log Kaw used: -4.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8148
Biowin2 (Non-Linear Model) : 0.9353
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7867 (weeks )
Biowin4 (Primary Survey Model) : 3.6860 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6120
Biowin6 (MITI Non-Linear Model): 0.7039
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0813
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): 1.17 Pa (0.00876 mm Hg)
Log Koa (Koawin est ): 6.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-006
Octanol/air (Koa) model: 5.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.28E-005
Mackay model : 0.000205
Octanol/air (Koa) model: 4.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.5345 E-12 cm3/molecule-sec
Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.251 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000149 (Junge-Pankow, Mackay avg)
4.55E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.22 L/kg (MCI method)
Log Koc: 1.521 (MCI method)
Koc : 137.7 L/kg (Kow method)
Log Koc: 2.139 (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 = 0.230 (BCF = 1.698 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5089 days (HL = 0.3098 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.787 (BCF = 6.117)
Log BAF Arnot-Gobas method (upper trophic) = 0.787 (BAF = 6.117)
log Kow used: 1.74 (expkow database)
Volatilization from Water:
Henry LC: 8.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 82.05 hours (3.419 days)
Half-Life from Model Lake : 997.8 hours (41.58 days)
Removal In Wastewater Treatment:
Total removal: 2.55 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 percent
Total to Air: 0.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.37 12.5 1000
Water 32.8 360 1000
Soil 65.8 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 402 hr