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CAS Number: 188038-97-3
SMILES : CCCCCCC(CCCC)COC(=O)c1ccccc1
CHEM : 2-butyloctyl benzoate
MOL FOR: C19 H30 O2
MOL WT : 290.45
------------------------------ 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) = 7.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 356.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00295 (Modified Grain method)
Subcooled liquid VP: 9.24E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0123 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01078
log Kow used: 7.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.015465 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.83E-004 atm-m3/mole (7.94E+001 Pa-m3/mole)
Group Method: 9.30E-004 atm-m3/mole (9.42E+001 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: 7.835E-004 atm-m3/mole (7.939E+001 Pa-m3/mole)
VP: 2.21E-005 mm Hg (source: MPBPVP)
WS: 0.0108 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.16 (KowWin est)
Log Kaw used: -1.495 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.655
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1284
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3162 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2007 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6278
Biowin6 (MITI Non-Linear Model): 0.7295
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0224
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): 0.0123 Pa (9.24E-005 mm Hg)
Log Koa (Koawin est ): 8.655
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000244
Octanol/air (Koa) model: 0.000111
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00872
Mackay model : 0.0191
Octanol/air (Koa) model: 0.0088
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1890 E-12 cm3/molecule-sec
Half-Life = 0.622 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.467 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0139 (Junge-Pankow, Mackay avg)
0.0088 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.559E+004 L/kg (MCI method)
Log Koc: 4.659 (MCI method)
Koc : 6.606E+004 L/kg (Kow method)
Log Koc: 4.820 (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 = 3.451 (BCF = 2823 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0431 days (HL = 1.104 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.062 (BCF = 115.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.287 (BAF = 193.8)
log Kow used: 7.16 (estimated)
Volatilization from Water:
Henry LC: 0.00093 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.812 hours
Half-Life from Model Lake : 173.6 hours (7.232 days)
Removal In Wastewater Treatment:
Total removal: 93.91 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.08 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.38 14.9 1000
Water 20.1 208 1000
Soil 68 416 1000
Sediment 9.46 1.87e+003 0
Persistence Time: 295 hr