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CAS Number: 144610-93-5
SMILES : O=C(OCCCCCCCCCCCCCC)C(C)(C)C
CHEM :
MOL FOR: C19 H38 O2
MOL WT : 298.51
------------------------------ 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) = 8.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 337.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.08E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0108 (Modified Grain method)
Subcooled liquid VP: 0.000266 mm Hg (25 deg C, Mod-Grain method)
: 0.0354 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001458
log Kow used: 8.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0028592 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-002 atm-m3/mole (1.65E+003 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: 2.177E-002 atm-m3/mole (2.206E+003 Pa-m3/mole)
VP: 8.08E-005 mm Hg (source: MPBPVP)
WS: 0.00146 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.12 (KowWin est)
Log Kaw used: -0.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7041
Biowin2 (Non-Linear Model) : 0.9512
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7659 (weeks )
Biowin4 (Primary Survey Model) : 3.7616 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8795
Biowin6 (MITI Non-Linear Model): 0.9179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3756
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): 0.0355 Pa (0.000266 mm Hg)
Log Koa (Koawin est ): 8.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.46E-005
Octanol/air (Koa) model: 4.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00305
Mackay model : 0.00672
Octanol/air (Koa) model: 0.00387
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.1996 E-12 cm3/molecule-sec
Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.685 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00488 (Junge-Pankow, Mackay avg)
0.00387 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.207E+004 L/kg (MCI method)
Log Koc: 4.506 (MCI method)
Koc : 2.243E+005 L/kg (Kow method)
Log Koc: 5.351 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.209E-003 L/mol-sec
Kb Half-Life at pH 8: 9.945 years
Kb Half-Life at pH 7: 99.447 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.979 (BCF = 952.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4630 days (HL = 2.904 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.630 (BCF = 42.69)
Log BAF Arnot-Gobas method (upper trophic) = 2.763 (BAF = 579.5)
log Kow used: 8.12 (estimated)
Volatilization from Water:
Henry LC: 0.0163 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.825 hours
Half-Life from Model Lake : 164.8 hours (6.866 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.45 13.4 1000
Water 23.2 360 1000
Soil 72.5 720 1000
Sediment 2.9 3.24e+003 0
Persistence Time: 439 hr