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CAS Num: 000122-45-2
SMILES : O=C(OCCCCCCCC)Cc(cccc1)c1
CHEM : Benzeneacetic acid, octyl ester
MOL FOR: C16 H24 O2
MOL WT : 248.37
------------------------------ 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) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 327.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00016 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0213 (Modified Grain method)
Subcooled liquid VP: 0.000441 mm Hg (25 deg C, Mod-Grain method)
: 0.0589 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4678
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.24175 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-004 atm-m3/mole (1.04E+001 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: 1.118E-004 atm-m3/mole (1.133E+001 Pa-m3/mole)
VP: 0.00016 mm Hg (source: MPBPVP)
WS: 0.468 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -2.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0947
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0360 (weeks )
Biowin4 (Primary Survey Model) : 3.9238 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6487
Biowin6 (MITI Non-Linear Model): 0.7865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4118
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): 0.0588 Pa (0.000441 mm Hg)
Log Koa (Koawin est ): 7.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.1E-005
Octanol/air (Koa) model: 1.93E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00184
Mackay model : 0.00407
Octanol/air (Koa) model: 0.00154
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.7431 E-12 cm3/molecule-sec
Half-Life = 0.778 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.339 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00295 (Junge-Pankow, Mackay avg)
0.00154 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8011 L/kg (MCI method)
Log Koc: 3.904 (MCI method)
Koc : 8181 L/kg (Kow method)
Log Koc: 3.913 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.658E-002 L/mol-sec
Kb Half-Life at pH 8: 104.757 days
Kb Half-Life at pH 7: 2.868 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.934 (BCF = 85.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6473 days (HL = 0.2252 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.956 (BCF = 90.38)
Log BAF Arnot-Gobas method (upper trophic) = 1.956 (BAF = 90.46)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 0.000103 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.57 hours
Half-Life from Model Lake : 247.4 hours (10.31 days)
Removal In Wastewater Treatment:
Total removal: 88.60 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.55 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 18.7 1000
Water 19.5 360 1000
Soil 74.1 720 1000
Sediment 4.63 3.24e+003 0
Persistence Time: 467 hr