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CAS Number: 94247-10-6
SMILES : CCCCCCCCCCCC(=O)OCCCCCCCC(C)C
CHEM :
MOL FOR: C22 H44 O2
MOL WT : 340.60
------------------------------ 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) = 9.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.75E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000767 (Modified Grain method)
Subcooled liquid VP: 3.02E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00403 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.21e-005
log Kow used: 9.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4393e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.82E-002 atm-m3/mole (3.87E+003 Pa-m3/mole)
Group Method: 9.52E-002 atm-m3/mole (9.64E+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: 6.121E-002 atm-m3/mole (6.202E+003 Pa-m3/mole)
VP: 5.75E-006 mm Hg (source: MPBPVP)
WS: 4.21E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.63 (KowWin est)
Log Kaw used: 0.194 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.436
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8680
Biowin2 (Non-Linear Model) : 0.9836
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8851 (weeks )
Biowin4 (Primary Survey Model) : 3.8544 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8332
Biowin6 (MITI Non-Linear Model): 0.9168
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7275
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): 0.00403 Pa (3.02E-005 mm Hg)
Log Koa (Koawin est ): 9.436
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000745
Octanol/air (Koa) model: 0.00067
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0262
Mackay model : 0.0563
Octanol/air (Koa) model: 0.0509
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.0138 E-12 cm3/molecule-sec
Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.934 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0412 (Junge-Pankow, Mackay avg)
0.0509 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.417E+005 L/kg (MCI method)
Log Koc: 5.383 (MCI method)
Koc : 1.535E+006 L/kg (Kow method)
Log Koc: 6.186 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.239 (BCF = 173.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7783 days (HL = 6.001 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.562 (BCF = 3.647)
Log BAF Arnot-Gobas method (upper trophic) = 2.248 (BAF = 176.9)
log Kow used: 9.63 (estimated)
Volatilization from Water:
Henry LC: 0.0952 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.895 hours
Half-Life from Model Lake : 175.4 hours (7.309 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.98 9.87 1000
Water 25.3 360 1000
Soil 72.9 720 1000
Sediment 0.841 3.24e+003 0
Persistence Time: 449 hr