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CAS Num: 007786-58-5
SMILES : O=C(OCCCCCCCC)CC(C)C
CHEM : Butanoic acid, 3-methyl-, octyl ester
MOL FOR: C13 H26 O2
MOL WT : 214.35
------------------------------ 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) = 5.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 2.83 (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 v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.98E-003 atm-m3/mole (3.02E+002 Pa-m3/mole)
Group Method: 4.25E-003 atm-m3/mole (4.31E+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: 4.568E-003 atm-m3/mole (4.628E+002 Pa-m3/mole)
VP: 0.0212 mm Hg (source: MPBPVP)
WS: 1.31 mg/L (source: WSKOWWIN)
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 = 13.2964 E-12 cm3/molecule-sec
Half-Life = 0.804 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.653 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.25E-005 (Junge-Pankow, Mackay avg)
2.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1090 L/kg (MCI method)
Log Koc: 3.037 (MCI method)
Koc : 5512 L/kg (Kow method)
Log Koc: 3.741 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec
Kb Half-Life at pH 8: 3.448 years
Kb Half-Life at pH 7: 34.482 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.731 (BCF = 53.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4741 days (HL = 0.3356 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.140 (BCF = 137.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.140 (BAF = 138)
log Kow used: 5.21 (estimated)
Volatilization from Water:
Henry LC: 0.00425 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.696 hours
Half-Life from Model Lake : 141.3 hours (5.886 days)
Removal In Wastewater Treatment:
Total removal: 87.94 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 74.06 percent
Total to Air: 13.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.72 19.3 1000
Water 22.4 360 1000
Soil 72.1 720 1000
Sediment 0.846 3.24e+003 0
Persistence Time: 284 hr