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CAS Number: 1115-01-1
SMILES : OC(CCCCCCCC)C(O)CCCCCCCC(=O)OC
CHEM :
MOL FOR: C19 H38 O4
MOL WT : 330.51
------------------------------ 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) = 5.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 414.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.65E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.21E-007 (Modified Grain method)
Subcooled liquid VP: 2.83E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.77E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1447
log Kow used: 5.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.132 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.18E-008 atm-m3/mole (2.21E-003 Pa-m3/mole)
Group Method: 1.07E-011 atm-m3/mole (1.08E-006 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: 4.959E-009 atm-m3/mole (5.025E-004 Pa-m3/mole)
VP: 1.65E-009 mm Hg (source: MPBPVP)
WS: 0.145 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (KowWin est)
Log Kaw used: -6.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1903
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2273 (weeks )
Biowin4 (Primary Survey Model) : 4.1278 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9862
Biowin6 (MITI Non-Linear Model): 0.9641
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8287
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): 3.77E-006 Pa (2.83E-008 mm Hg)
Log Koa (Koawin est ): 11.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.795
Octanol/air (Koa) model: 0.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.966
Mackay model : 0.985
Octanol/air (Koa) model: 0.889
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.6716 E-12 cm3/molecule-sec
Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.235 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.975 (Junge-Pankow, Mackay avg)
0.889 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 288.4 L/kg (MCI method)
Log Koc: 2.460 (MCI method)
Koc : 1294 L/kg (Kow method)
Log Koc: 3.112 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.962 (BCF = 91.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0788 days (HL = 0.08341 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.531 (BCF = 33.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.531 (BAF = 33.94)
log Kow used: 5.56 (estimated)
Volatilization from Water:
Henry LC: 2.18E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.883E+004 hours (2034 days)
Half-Life from Model Lake : 5.328E+005 hours (2.22E+004 days)
Removal In Wastewater Treatment:
Total removal: 88.99 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.24 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 0.427 6.47 1000
Water 23.1 360 1000
Soil 76.2 720 1000
Sediment 0.287 3.24e+003 0
Persistence Time: 524 hr