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CAS Number: 56235-92-8
SMILES : CCCCC(CC)COC(=O)C(O)CC(=O)OCC(CCCC)CC
CHEM :
MOL FOR: C20 H38 O5
MOL WT : 358.52
------------------------------ 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) = 5.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 388.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.63E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.84E-005 (Modified Grain method)
Subcooled liquid VP: 3.96E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.28E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2968
log Kow used: 5.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.60064 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.56E-006 atm-m3/mole (4.63E-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: 5.770E-007 atm-m3/mole (5.846E-002 Pa-m3/mole)
VP: 3.63E-007 mm Hg (source: MPBPVP)
WS: 0.297 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.59 (KowWin est)
Log Kaw used: -3.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3008
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4440 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4560 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8873
Biowin6 (MITI Non-Linear Model): 0.9292
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1471
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): 5.28E-005 Pa (3.96E-007 mm Hg)
Log Koa (Koawin est ): 9.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0568
Octanol/air (Koa) model: 0.000512
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.672
Mackay model : 0.82
Octanol/air (Koa) model: 0.0393
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.8981 E-12 cm3/molecule-sec
Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.155 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.746 (Junge-Pankow, Mackay avg)
0.0393 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 853.5 L/kg (MCI method)
Log Koc: 2.931 (MCI method)
Koc : 2982 L/kg (Kow method)
Log Koc: 3.474 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.498E-001 L/mol-sec
Kb Half-Life at pH 8: 22.930 days
Kb Half-Life at pH 7: 229.303 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.984 (BCF = 96.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5785 days (HL = 0.0264 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.073 (BCF = 11.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.073 (BAF = 11.83)
log Kow used: 5.59 (estimated)
Volatilization from Water:
Henry LC: 4.56E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 245 hours (10.21 days)
Half-Life from Model Lake : 2832 hours (118 days)
Removal In Wastewater Treatment:
Total removal: 89.32 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.55 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.07 10.3 1000
Water 24.5 208 1000
Soil 73.9 416 1000
Sediment 0.52 1.87e+003 0
Persistence Time: 320 hr