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CAS Number: 220604-16-0
SMILES : CCCCCCCC(=O)OC(C)COCC(C)O
CHEM :
MOL FOR: C14 H28 O4
MOL WT : 260.38
------------------------------ 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) = 2.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.74E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00103 (Modified Grain method)
Subcooled liquid VP: 2.24E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00298 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 220.6
log Kow used: 2.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 630.08 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-009 atm-m3/mole (1.29E-004 Pa-m3/mole)
Group Method: 1.69E-010 atm-m3/mole (1.71E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.202E-008 atm-m3/mole (1.218E-003 Pa-m3/mole)
VP: 7.74E-006 mm Hg (source: MPBPVP)
WS: 221 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.91 (KowWin est)
Log Kaw used: -7.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7176
Biowin2 (Non-Linear Model) : 0.9490
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2136 (weeks )
Biowin4 (Primary Survey Model) : 4.0898 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7391
Biowin6 (MITI Non-Linear Model): 0.8385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2032
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): 0.00299 Pa (2.24E-005 mm Hg)
Log Koa (Koawin est ): 10.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.001
Octanol/air (Koa) model: 0.00381
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.035
Mackay model : 0.0744
Octanol/air (Koa) model: 0.234
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9842 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.777 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0547 (Junge-Pankow, Mackay avg)
0.234 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.54 L/kg (MCI method)
Log Koc: 1.574 (MCI method)
Koc : 92.7 L/kg (Kow method)
Log Koc: 1.967 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.710E-002 L/mol-sec
Kb Half-Life at pH 8: 170.326 days
Kb Half-Life at pH 7: 4.663 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.585 (BCF = 38.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5762 days (HL = 0.02653 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.997 (BCF = 9.934)
Log BAF Arnot-Gobas method (upper trophic) = 0.997 (BAF = 9.934)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 1.69E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.59E+006 hours (2.329E+005 days)
Half-Life from Model Lake : 6.098E+007 hours (2.541E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.99 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.88 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 0.00338 7.55 1000
Water 23.3 360 1000
Soil 76.7 720 1000
Sediment 0.0788 3.24e+003 0
Persistence Time: 703 hr