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CAS Number: 76835-64-8
SMILES : CCCCCCCCCC(=O)CC(=O)OC
CHEM :
MOL FOR: C13 H24 O3
MOL WT : 228.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00123 (Modified Grain method)
VP (Pa, 25 deg C) : 0.163 (Modified Grain method)
Subcooled liquid VP: 0.00244 mm Hg (25 deg C, Mod-Grain method)
: 0.325 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 53.72
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.142 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-006 atm-m3/mole (1.15E-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: 6.879E-006 atm-m3/mole (6.970E-001 Pa-m3/mole)
VP: 0.00123 mm Hg (source: MPBPVP)
WS: 53.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -4.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9283
Biowin2 (Non-Linear Model) : 0.9947
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1107 (weeks )
Biowin4 (Primary Survey Model) : 3.9941 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9399
Biowin6 (MITI Non-Linear Model): 0.9576
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3731
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): 0.325 Pa (0.00244 mm Hg)
Log Koa (Koawin est ): 7.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.22E-006
Octanol/air (Koa) model: 8.95E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000333
Mackay model : 0.000737
Octanol/air (Koa) model: 0.000716
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.1581 E-12 cm3/molecule-sec
Half-Life = 0.755 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.066 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000535 (Junge-Pankow, Mackay avg)
0.000716 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 154.5 L/kg (MCI method)
Log Koc: 2.189 (MCI method)
Koc : 694.6 L/kg (Kow method)
Log Koc: 2.842 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.704E-001 L/mol-sec
Kb Half-Life at pH 8: 14.063 days
Kb Half-Life at pH 7: 140.631 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.801 (BCF = 63.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3271 days (HL = 0.04709 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.258 (BCF = 18.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.258 (BAF = 18.13)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 1.14E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 777.6 hours (32.4 days)
Half-Life from Model Lake : 8610 hours (358.7 days)
Removal In Wastewater Treatment:
Total removal: 8.25 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.05 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.43 18.1 1000
Water 26.3 360 1000
Soil 72.1 720 1000
Sediment 0.207 3.24e+003 0
Persistence Time: 465 hr