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CAS Number: 163883-40-7
SMILES : CCCCCCCCC(CCCCCC)COC(=O)c1ccccc1
CHEM : 2-hexyldecyl benzoate
MOL FOR: C23 H38 O2
MOL WT : 346.56
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 9.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.01E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.34E-005 (Modified Grain method)
Subcooled liquid VP: 7.05E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00094 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0001055
log Kow used: 9.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00013122 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-003 atm-m3/mole (2.47E+002 Pa-m3/mole)
Group Method: 3.70E-003 atm-m3/mole (3.75E+002 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: 3.030E-003 atm-m3/mole (3.070E+002 Pa-m3/mole)
VP: 7.01E-007 mm Hg (source: MPBPVP)
WS: 0.000106 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.12 (KowWin est)
Log Kaw used: -1.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.123
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1017
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1922 (weeks )
Biowin4 (Primary Survey Model) : 4.1197 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6585
Biowin6 (MITI Non-Linear Model): 0.7484
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1264
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): 0.00094 Pa (7.05E-006 mm Hg)
Log Koa (Koawin est ): 10.123
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00319
Octanol/air (Koa) model: 0.00326
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.103
Mackay model : 0.203
Octanol/air (Koa) model: 0.207
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.8412 E-12 cm3/molecule-sec
Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.619 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.153 (Junge-Pankow, Mackay avg)
0.207 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.029E+005 L/kg (MCI method)
Log Koc: 5.701 (MCI method)
Koc : 8.018E+005 L/kg (Kow method)
Log Koc: 5.904 (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 = 2.488 (BCF = 307.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5997 days (HL = 3.978 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.833 (BCF = 6.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.254 (BAF = 179.5)
log Kow used: 9.12 (estimated)
Volatilization from Water:
Henry LC: 0.0037 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.194 hours
Half-Life from Model Lake : 180 hours (7.501 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.897 11.2 1000
Water 22.2 360 1000
Soil 72 720 1000
Sediment 4.88 3.24e+003 0
Persistence Time: 501 hr