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CAS Num: 005650-43-1
SMILES : O=C(c1cc(c(c(c1)OC)C)OC)CC
CHEM : 1-Propanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ 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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 296.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000746 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0995 (Modified Grain method)
Subcooled liquid VP: 0.0023 mm Hg (25 deg C, Mod-Grain method)
: 0.307 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 139.4
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 204.41 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.03E-008 atm-m3/mole (5.10E-003 Pa-m3/mole)
Group Method: 1.09E-005 atm-m3/mole (1.11E+000 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: 1.466E-006 atm-m3/mole (1.486E-001 Pa-m3/mole)
VP: 0.000746 mm Hg (source: MPBPVP)
WS: 139 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -5.687 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.557
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9737
Biowin2 (Non-Linear Model) : 0.9907
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5254 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6108 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7093
Biowin6 (MITI Non-Linear Model): 0.7364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0249
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.307 Pa (0.0023 mm Hg)
Log Koa (Koawin est ): 8.557
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-006
Octanol/air (Koa) model: 8.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000353
Mackay model : 0.000782
Octanol/air (Koa) model: 0.00703
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.5667 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.022 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000568 (Junge-Pankow, Mackay avg)
0.00703 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.83 L/kg (MCI method)
Log Koc: 1.831 (MCI method)
Koc : 660.7 L/kg (Kow method)
Log Koc: 2.820 (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 = 0.978 (BCF = 9.507 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5513 days (HL = 0.281 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.667 (BCF = 46.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.667 (BAF = 46.43)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 1.09E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 78.99 hours (3.291 days)
Half-Life from Model Lake : 982.7 hours (40.95 days)
Removal In Wastewater Treatment:
Total removal: 5.30 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.59 percent
Total to Air: 0.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.136 2.04 1000
Water 26.9 900 1000
Soil 72.8 1.8e+003 1000
Sediment 0.139 8.1e+003 0
Persistence Time: 813 hr