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CAS Num: 000122-48-5
SMILES : O=C(CCc(ccc(O)c1OC)c1)C
CHEM : 2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ 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) = 1.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 310.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000253 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0338 (Modified Grain method)
MP (exp database): 40.5 deg C
BP (exp database): 187.5 @ 14 mm Hg deg C
Subcooled liquid VP: 0.00035 mm Hg (25 deg C, Mod-Grain method)
: 0.0467 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3571
log Kow used: 1.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12763 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.27E-011 atm-m3/mole (3.31E-006 Pa-m3/mole)
Group Method: 1.17E-010 atm-m3/mole (1.19E-005 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: 1.811E-008 atm-m3/mole (1.835E-003 Pa-m3/mole)
VP: 0.000253 mm Hg (source: MPBPVP)
WS: 3.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (KowWin est)
Log Kaw used: -8.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.184
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9643
Biowin2 (Non-Linear Model) : 0.9716
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6709 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5936 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5307
Biowin6 (MITI Non-Linear Model): 0.5664
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1617
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): 0.0467 Pa (0.00035 mm Hg)
Log Koa (Koawin est ): 10.184
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.43E-005
Octanol/air (Koa) model: 0.00375
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00232
Mackay model : 0.00512
Octanol/air (Koa) model: 0.231
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.3616 E-12 cm3/molecule-sec
Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.030 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00372 (Junge-Pankow, Mackay avg)
0.231 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 141.7 L/kg (MCI method)
Log Koc: 2.151 (MCI method)
Koc : 117 L/kg (Kow method)
Log Koc: 2.068 (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 = 0.530 (BCF = 3.392 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6278 days (HL = 0.02356 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.267 (BCF = 1.849)
Log BAF Arnot-Gobas method (upper trophic) = 0.267 (BAF = 1.849)
log Kow used: 1.31 (estimated)
Volatilization from Water:
Henry LC: 1.17E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.974E+006 hours (2.906E+005 days)
Half-Life from Model Lake : 7.608E+007 hours (3.17E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.93 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 0.000958 6.06 1000
Water 15.7 900 1000
Soil 84.2 1.8e+003 1000
Sediment 0.138 8.1e+003 0
Persistence Time: 1.66e+003 hr