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CAS Number: 126-00-1
SMILES : O=C(O)CCC(c(ccc(O)c1)c1)(c(ccc(O)c2)c2)C
CHEM : Benzenebutanoic acid, 4-hydroxy-.gamma.-(4-hydroxyphenyl)-.gamma.-met
hyl-
MOL FOR: C17 H18 O4
MOL WT : 286.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 457.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.05E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.06E-008 (Modified Grain method)
MP (exp database): 171.5 deg C
Subcooled liquid VP: 9.98E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.33E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 177.7
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 491.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.04E-017 atm-m3/mole (9.16E-012 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.466E-013 atm-m3/mole (6.552E-008 Pa-m3/mole)
VP: 3.05E-010 mm Hg (source: MPBPVP)
WS: 178 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -14.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.822
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7316
Biowin2 (Non-Linear Model) : 0.4207
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8317 (weeks )
Biowin4 (Primary Survey Model) : 3.7461 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4025
Biowin6 (MITI Non-Linear Model): 0.1993
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0590
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): 1.33E-006 Pa (9.98E-009 mm Hg)
Log Koa (Koawin est ): 17.822
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25
Octanol/air (Koa) model: 1.63E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.988
Mackay model : 0.994
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.2051 E-12 cm3/molecule-sec
Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.543 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.991 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8916 L/kg (MCI method)
Log Koc: 3.950 (MCI method)
Koc : 231.5 L/kg (Kow method)
Log Koc: 2.365 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5245 days (HL = 0.2989 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.926 (BCF = 84.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.926 (BAF = 84.26)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 9.04E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.096E+013 hours (4.566E+011 days)
Half-Life from Model Lake : 1.196E+014 hours (4.981E+012 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 9.96e-008 3.08 1000
Water 15.1 360 1000
Soil 80.8 720 1000
Sediment 4.04 3.24e+003 0
Persistence Time: 813 hr