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CAS Num: 001080-12-2
SMILES : O=C(C=Cc(ccc(O)c1OC)c1)C
CHEM : 3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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) = 1.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 315.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.49E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00332 (Modified Grain method)
MP (exp database): 129 deg C
Subcooled liquid VP: 0.000273 mm Hg (25 deg C, Mod-Grain method)
: 0.0364 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3163
log Kow used: 1.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3161.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.20E-012 atm-m3/mole (7.30E-007 Pa-m3/mole)
Group Method: 2.39E-011 atm-m3/mole (2.42E-006 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: 1.991E-009 atm-m3/mole (2.017E-004 Pa-m3/mole)
VP: 2.49E-005 mm Hg (source: MPBPVP)
WS: 3.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.38 (KowWin est)
Log Kaw used: -9.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.911
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9106
Biowin2 (Non-Linear Model) : 0.9518
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7502 (weeks )
Biowin4 (Primary Survey Model) : 3.6650 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5553
Biowin6 (MITI Non-Linear Model): 0.5194
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1104
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): 0.0364 Pa (0.000273 mm Hg)
Log Koa (Koawin est ): 10.911
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.24E-005
Octanol/air (Koa) model: 0.02
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00297
Mackay model : 0.00655
Octanol/air (Koa) model: 0.615
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.9348 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 85.7748 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.496 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00476 (Junge-Pankow, Mackay avg)
0.615 (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 : 127.9 L/kg (Kow method)
Log Koc: 2.107 (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 = 0.579 (BCF = 3.793 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2680 days (HL = 0.05394 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.53)
Log BAF Arnot-Gobas method (upper trophic) = 0.403 (BAF = 2.53)
log Kow used: 1.38 (estimated)
Volatilization from Water:
Henry LC: 2.39E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.396E+007 hours (1.415E+006 days)
Half-Life from Model Lake : 3.705E+008 hours (1.544E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.000434 2.44 1000
Water 18.5 360 1000
Soil 81.4 720 1000
Sediment 0.137 3.24e+003 0
Persistence Time: 754 hr