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CAS Number: 9004-81-3
SMILES : CCCCCCCCCCCC(=O)OCCO
CHEM :
MOL FOR: C14 H28 O3
MOL WT : 244.38
------------------------------ 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) = 4.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.53E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000603 (Modified Grain method)
Subcooled liquid VP: 1.49E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00199 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.14
log Kow used: 4.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.188 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-007 atm-m3/mole (1.47E-002 Pa-m3/mole)
Group Method: 5.73E-008 atm-m3/mole (5.81E-003 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: 8.498E-008 atm-m3/mole (8.611E-003 Pa-m3/mole)
VP: 4.53E-006 mm Hg (source: MPBPVP)
WS: 17.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (KowWin est)
Log Kaw used: -5.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.537
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0725
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2576 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1226 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0834
Biowin6 (MITI Non-Linear Model): 0.9836
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0553
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): 0.00199 Pa (1.49E-005 mm Hg)
Log Koa (Koawin est ): 9.537
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00151
Octanol/air (Koa) model: 0.000845
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0517
Mackay model : 0.108
Octanol/air (Koa) model: 0.0633
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.9756 E-12 cm3/molecule-sec
Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.764 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0798 (Junge-Pankow, Mackay avg)
0.0633 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 207 L/kg (MCI method)
Log Koc: 2.316 (MCI method)
Koc : 679.3 L/kg (Kow method)
Log Koc: 2.832 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.137 (BCF = 13.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0916 days (HL = 0.08099 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.540 (BCF = 34.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.540 (BAF = 34.67)
log Kow used: 4.31 (estimated)
Volatilization from Water:
Henry LC: 5.73E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.597E+004 hours (665.6 days)
Half-Life from Model Lake : 1.744E+005 hours (7267 days)
Removal In Wastewater Treatment:
Total removal: 45.81 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.36 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 0.894 13.5 1000
Water 23.5 208 1000
Soil 75.4 416 1000
Sediment 0.186 1.87e+003 0
Persistence Time: 354 hr