SMILES : CCCCCCCCOC(=O)C(CC)C
CHEM : octyl 2-methylbutanoate
CAS NUM: 029811-50-5
MOL FOR: C13 H26 O2
MOL WT : 214.35
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 5.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 254.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0212 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.309
log Kow used: 5.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3313 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.98E-003 atm-m3/mole
Group Method: 5.48E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.568E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.21 (KowWin est)
Log Kaw used: -0.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.124
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9281
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1640 (weeks )
Biowin4 (Primary Survey Model) : 4.0365 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7641
Biowin6 (MITI Non-Linear Model): 0.8983
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4936
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): 2.79 Pa (0.0209 mm Hg)
Log Koa (Koawin est ): 6.124
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-006
Octanol/air (Koa) model: 3.27E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.89E-005
Mackay model : 8.61E-005
Octanol/air (Koa) model: 2.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4426 E-12 cm3/molecule-sec
Half-Life = 0.860 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.316 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.25E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1422
Log Koc: 3.153
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.492E-003 L/mol-sec
Kb Half-Life at pH 8: 3.999 years
Kb Half-Life at pH 7: 39.994 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.312 (BCF = 205.2)
log Kow used: 5.21 (estimated)
Volatilization from Water:
Henry LC: 0.00548 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.512 hours
Half-Life from Model Lake : 140.8 hours (5.865 days)
Removal In Wastewater Treatment:
Total removal: 88.81 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 72.45 percent
Total to Air: 15.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.06 20.6 1000
Water 11.6 360 1000
Soil 65.6 720 1000
Sediment 20.7 3.24e+003 0
Persistence Time: 521 hr