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CAS Number: 22348-97-6
SMILES : CCCCCCCCCCCC(=O)CC(=O)OC
CHEM :
MOL FOR: C15 H28 O3
MOL WT : 256.39
------------------------------ 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) = 4.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000176 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0235 (Modified Grain method)
Subcooled liquid VP: 0.000544 mm Hg (25 deg C, Mod-Grain method)
: 0.0726 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.463
log Kow used: 4.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5053 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-006 atm-m3/mole (2.03E-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: 1.087E-005 atm-m3/mole (1.101E+000 Pa-m3/mole)
VP: 0.000176 mm Hg (source: MPBPVP)
WS: 5.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.22 (KowWin est)
Log Kaw used: -4.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.305
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9149
Biowin2 (Non-Linear Model) : 0.9921
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0487 (weeks )
Biowin4 (Primary Survey Model) : 3.9536 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9553
Biowin6 (MITI Non-Linear Model): 0.9596
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4251
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): 0.0725 Pa (0.000544 mm Hg)
Log Koa (Koawin est ): 8.305
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E-005
Octanol/air (Koa) model: 4.95E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00149
Mackay model : 0.0033
Octanol/air (Koa) model: 0.00395
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9842 E-12 cm3/molecule-sec
Half-Life = 0.630 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.557 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00239 (Junge-Pankow, Mackay avg)
0.00395 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 513 L/kg (MCI method)
Log Koc: 2.710 (MCI method)
Koc : 2451 L/kg (Kow method)
Log Koc: 3.389 (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 = 1.075 (BCF = 11.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0488 days (HL = 0.08937 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.579 (BCF = 37.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.579 (BAF = 37.94)
log Kow used: 4.22 (estimated)
Volatilization from Water:
Henry LC: 2.01E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 468 hours (19.5 days)
Half-Life from Model Lake : 5240 hours (218.3 days)
Removal In Wastewater Treatment:
Total removal: 41.04 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 40.57 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.24 15.1 1000
Water 24.8 360 1000
Soil 73.5 720 1000
Sediment 0.498 3.24e+003 0
Persistence Time: 470 hr