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CAS Num: 052406-22-1
SMILES : CCCCCCCCCCCCOC(=O)CC(=O)C
CHEM :
MOL FOR: C16 H30 O3
MOL WT : 270.42
------------------------------ 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) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 336.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.13E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0095 (Modified Grain method)
Subcooled liquid VP: 0.000274 mm Hg (25 deg C, Mod-Grain method)
: 0.0366 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.734
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6861 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.66E-006 atm-m3/mole (2.70E-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: 1.463E-005 atm-m3/mole (1.482E+000 Pa-m3/mole)
VP: 7.13E-005 mm Hg (source: MPBPVP)
WS: 1.73 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.71 (KowWin est)
Log Kaw used: -3.964 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.674
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9082
Biowin2 (Non-Linear Model) : 0.9904
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0177 (weeks )
Biowin4 (Primary Survey Model) : 3.9334 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9629
Biowin6 (MITI Non-Linear Model): 0.9605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4511
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): 0.0365 Pa (0.000274 mm Hg)
Log Koa (Koawin est ): 8.674
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.21E-005
Octanol/air (Koa) model: 0.000116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00296
Mackay model : 0.00653
Octanol/air (Koa) model: 0.00919
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.1908 E-12 cm3/molecule-sec
Half-Life = 0.661 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.927 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00474 (Junge-Pankow, Mackay avg)
0.00919 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 893.2 L/kg (MCI method)
Log Koc: 2.951 (MCI method)
Koc : 4575 L/kg (Kow method)
Log Koc: 3.660 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.037E-001 L/mol-sec
Kb Half-Life at pH 8: 39.390 days
Kb Half-Life at pH 7: 1.078 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.399 (BCF = 25.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9096 days (HL = 0.1231 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.719 (BCF = 52.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.719 (BAF = 52.34)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 2.66E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 363.6 hours (15.15 days)
Half-Life from Model Lake : 4105 hours (171 days)
Removal In Wastewater Treatment:
Total removal: 66.47 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 65.82 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 1.29 15.9 1000
Water 24.4 360 1000
Soil 73.5 720 1000
Sediment 0.78 3.24e+003 0
Persistence Time: 473 hr