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CAS Num: 006259-76-3
SMILES : O=C(OCCCCCC)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, hexyl ester
MOL FOR: C13 H18 O3
MOL WT : 222.29
------------------------------ 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) = 5.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 327.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.44E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00326 (Modified Grain method)
Subcooled liquid VP: 0.00013 mm Hg (25 deg C, Mod-Grain method)
: 0.0174 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.084
log Kow used: 5.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.823 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 : 1.87E-005 atm-m3/mole (1.90E+000 Pa-m3/mole)
Group Method: 1.20E-008 atm-m3/mole (1.21E-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: 1.173E-006 atm-m3/mole (1.189E-001 Pa-m3/mole)
VP: 2.44E-005 mm Hg (source: MPBPVP)
WS: 6.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.06 (KowWin est)
Log Kaw used: -3.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0401
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2029 (weeks )
Biowin4 (Primary Survey Model) : 4.0648 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7392
Biowin6 (MITI Non-Linear Model): 0.8443
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4396
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): 0.0173 Pa (0.00013 mm Hg)
Log Koa (Koawin est ): 8.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000173
Octanol/air (Koa) model: 3.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00621
Mackay model : 0.0137
Octanol/air (Koa) model: 0.00294
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.3069 E-12 cm3/molecule-sec
Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.011 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00993 (Junge-Pankow, Mackay avg)
0.00294 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1770 L/kg (MCI method)
Log Koc: 3.248 (MCI method)
Koc : 6686 L/kg (Kow method)
Log Koc: 3.825 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.005 (BCF = 1012 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7475 days (HL = 0.1788 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.874 (BCF = 74.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.875 (BAF = 74.92)
log Kow used: 5.06 (estimated)
Volatilization from Water:
Henry LC: 1.87E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 48.2 hours (2.008 days)
Half-Life from Model Lake : 650.9 hours (27.12 days)
Removal In Wastewater Treatment:
Total removal: 79.58 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.73 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.26 14 1000
Water 23.3 360 1000
Soil 74.1 720 1000
Sediment 1.36 3.24e+003 0
Persistence Time: 466 hr