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CAS Number: 158567-66-9
SMILES : CCCCCCCCCCC(CCCCCCCC)COC(=O)C(C)(C)C
CHEM :
MOL FOR: C25 H50 O2
MOL WT : 382.68
------------------------------ 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) = 10.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 400.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.58E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000114 (Modified Grain method)
Subcooled liquid VP: 8.3E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00111 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.604e-006
log Kow used: 10.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6834e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.93E-002 atm-m3/mole (9.05E+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: 2.693E-001 atm-m3/mole (2.729E+004 Pa-m3/mole)
VP: 8.58E-007 mm Hg (source: MPBPVP)
WS: 1.6E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.99 (KowWin est)
Log Kaw used: 0.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7725
Biowin2 (Non-Linear Model) : 0.9739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8783 (weeks )
Biowin4 (Primary Survey Model) : 3.9093 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7765
Biowin6 (MITI Non-Linear Model): 0.8351
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0836
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): 0.00111 Pa (8.3E-006 mm Hg)
Log Koa (Koawin est ): 10.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00271
Octanol/air (Koa) model: 0.00658
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0892
Mackay model : 0.178
Octanol/air (Koa) model: 0.345
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.3649 E-12 cm3/molecule-sec
Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.134 (Junge-Pankow, Mackay avg)
0.345 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.083E+006 L/kg (MCI method)
Log Koc: 6.035 (MCI method)
Koc : 8.678E+006 L/kg (Kow method)
Log Koc: 6.938 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.185E-003 L/mol-sec
Kb Half-Life at pH 8: 6.896 years
Kb Half-Life at pH 7: 68.959 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.571 (BCF = 37.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3149 days (HL = 20.65 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.111 (BCF = 1.292)
Log BAF Arnot-Gobas method (upper trophic) = 2.270 (BAF = 186.2)
log Kow used: 10.99 (estimated)
Volatilization from Water:
Henry LC: 0.0893 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.009 hours
Half-Life from Model Lake : 185.9 hours (7.748 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.803 9.05 1000
Water 24.3 360 1000
Soil 74.8 720 1000
Sediment 0.159 3.24e+003 0
Persistence Time: 471 hr