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CAS Number: 69777-59-9
SMILES : O=C(c1ccc(cc1)OCCCCCC)Oc2ccc(cc2)CC(CC)C
CHEM : Benzoic acid, 4-(hexyloxy)-, 4-(2-methylbutyl)phenyl ester, (S)-
MOL FOR: C24 H32 O3
MOL WT : 368.52
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.69E-006 (Modified Grain method)
Subcooled liquid VP: 8.16E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000109 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0006776
log Kow used: 8.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00041308 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-005 atm-m3/mole (1.09E+000 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: 1.982E-005 atm-m3/mole (2.008E+000 Pa-m3/mole)
VP: 2.77E-008 mm Hg (source: MPBPVP)
WS: 0.000678 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.02 (KowWin est)
Log Kaw used: -3.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.379
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0413
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6904 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8227 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4119
Biowin6 (MITI Non-Linear Model): 0.2744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2656
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): 0.000109 Pa (8.16E-007 mm Hg)
Log Koa (Koawin est ): 11.379
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0276
Octanol/air (Koa) model: 0.0587
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.499
Mackay model : 0.688
Octanol/air (Koa) model: 0.825
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.8998 E-12 cm3/molecule-sec
Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.924 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.594 (Junge-Pankow, Mackay avg)
0.825 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.897E+005 L/kg (MCI method)
Log Koc: 5.462 (MCI method)
Koc : 2.247E+005 L/kg (Kow method)
Log Koc: 5.352 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.562E-002 L/mol-sec
Kb Half-Life at pH 8: 175.826 days
Kb Half-Life at pH 7: 4.814 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.624 (BCF = 4212 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9932 days (HL = 9.844 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.234 (BCF = 171.3)
Log BAF Arnot-Gobas method (upper trophic) = 4.267 (BAF = 1.851e+004)
log Kow used: 8.02 (estimated)
Volatilization from Water:
Henry LC: 1.07E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 107 hours (4.458 days)
Half-Life from Model Lake : 1328 hours (55.34 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.149 5.85 1000
Water 10.6 900 1000
Soil 61.8 1.8e+003 1000
Sediment 27.5 8.1e+003 0
Persistence Time: 1.55e+003 hr