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CAS Num: 000118-60-5
SMILES : O=C(OCC(CCCC)CC)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester
MOL FOR: C15 H22 O3
MOL WT : 250.34
------------------------------ 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) = 5.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 344.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.13E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000951 (Modified Grain method)
BP (exp database): 189-190 @ 21 mm Hg deg C
Subcooled liquid VP: 4.75E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00633 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7171
log Kow used: 5.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0409 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.30E-005 atm-m3/mole (3.35E+000 Pa-m3/mole)
Group Method: 2.87E-008 atm-m3/mole (2.91E-003 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: 3.275E-006 atm-m3/mole (3.319E-001 Pa-m3/mole)
VP: 7.13E-006 mm Hg (source: MPBPVP)
WS: 0.717 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.97 (KowWin est)
Log Kaw used: -2.870 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.840
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0268
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1409 (weeks )
Biowin4 (Primary Survey Model) : 4.0243 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6054
Biowin6 (MITI Non-Linear Model): 0.6900
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1942
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): 0.00633 Pa (4.75E-005 mm Hg)
Log Koa (Koawin est ): 8.840
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000474
Octanol/air (Koa) model: 0.00017
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0168
Mackay model : 0.0365
Octanol/air (Koa) model: 0.0134
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.8201 E-12 cm3/molecule-sec
Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.882 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0267 (Junge-Pankow, Mackay avg)
0.0134 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5417 L/kg (MCI method)
Log Koc: 3.734 (MCI method)
Koc : 2.131E+004 L/kg (Kow method)
Log Koc: 4.329 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec
Kb Half-Life at pH 8: 1.067 years
Kb Half-Life at pH 7: 10.671 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.605 (BCF = 4023 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4863 days (HL = 0.3264 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.067 (BCF = 116.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.069 (BAF = 117.3)
log Kow used: 5.97 (estimated)
Volatilization from Water:
Henry LC: 3.3E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 29.69 hours (1.237 days)
Half-Life from Model Lake : 456.5 hours (19.02 days)
Removal In Wastewater Treatment:
Total removal: 92.03 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.22 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 11.8 1000
Water 21.9 360 1000
Soil 73.5 720 1000
Sediment 3.47 3.24e+003 0
Persistence Time: 474 hr