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CAS Number: 57582-42-0
SMILES : CCCCCCCCCCCCCCCCOC(=O)CC(=O)C
CHEM :
MOL FOR: C20 H38 O3
MOL WT : 326.52
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 383.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000305 (Modified Grain method)
Subcooled liquid VP: 2.11E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00282 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01717
log Kow used: 6.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.014478 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.27E-006 atm-m3/mole (8.38E-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: 5.730E-005 atm-m3/mole (5.806E+000 Pa-m3/mole)
VP: 2.29E-006 mm Hg (source: MPBPVP)
WS: 0.0172 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.67 (KowWin est)
Log Kaw used: -3.471 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8815
Biowin2 (Non-Linear Model) : 0.9790
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8937 (weeks )
Biowin4 (Primary Survey Model) : 3.8525 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9937
Biowin6 (MITI Non-Linear Model): 0.9641
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5550
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): 0.00281 Pa (2.11E-005 mm Hg)
Log Koa (Koawin est ): 10.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00107
Octanol/air (Koa) model: 0.0034
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0371
Mackay model : 0.0786
Octanol/air (Koa) model: 0.214
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.8430 E-12 cm3/molecule-sec
Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.876 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0578 (Junge-Pankow, Mackay avg)
0.214 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9853 L/kg (MCI method)
Log Koc: 3.994 (MCI method)
Koc : 5.552E+004 L/kg (Kow method)
Log Koc: 4.744 (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 v3.01):
Log BCF from regression-based method = 2.695 (BCF = 495.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3530 days (HL = 0.4436 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.977 (BCF = 94.79)
Log BAF Arnot-Gobas method (upper trophic) = 1.996 (BAF = 99.05)
log Kow used: 6.67 (estimated)
Volatilization from Water:
Henry LC: 8.27E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 129.8 hours (5.407 days)
Half-Life from Model Lake : 1567 hours (65.3 days)
Removal In Wastewater Treatment:
Total removal: 93.63 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.85 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.97 11.8 1000
Water 22.3 360 1000
Soil 71.3 720 1000
Sediment 5.34 3.24e+003 0
Persistence Time: 495 hr