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CAS Number: 94201-64-6
SMILES : O1C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCC1
CHEM :
MOL FOR: C27 H52 O3
MOL WT : 424.71
------------------------------ 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) = 10.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.38E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-006 (Modified Grain method)
Subcooled liquid VP: 2.67E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.56E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.513e-006
log Kow used: 10.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0547e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.71E-005 atm-m3/mole (7.81E+000 Pa-m3/mole)
Group Method: 9.09E-005 atm-m3/mole (9.21E+000 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: 3.095E-003 atm-m3/mole (3.136E+002 Pa-m3/mole)
VP: 8.38E-009 mm Hg (source: MPBPVP)
WS: 1.51E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.72 (KowWin est)
Log Kaw used: -2.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4806
Biowin2 (Non-Linear Model) : 0.3709
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6905 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7233 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9036
Biowin6 (MITI Non-Linear Model): 0.9023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5786
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.56E-005 Pa (2.67E-007 mm Hg)
Log Koa (Koawin est ): 13.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0843
Octanol/air (Koa) model: 4.08
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.753
Mackay model : 0.871
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.3662 E-12 cm3/molecule-sec
Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.654 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.812 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.445E+006 L/kg (MCI method)
Log Koc: 6.160 (MCI method)
Koc : 4.994E+006 L/kg (Kow method)
Log Koc: 6.698 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.706 (BCF = 50.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9724 days (HL = 9.383 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.095 (BCF = 1.244)
Log BAF Arnot-Gobas method (upper trophic) = 1.694 (BAF = 49.38)
log Kow used: 10.72 (estimated)
Volatilization from Water:
Henry LC: 7.71E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.75 hours
Half-Life from Model Lake : 366.5 hours (15.27 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 0.172 5.31 1000
Water 16.2 900 1000
Soil 83.1 1.8e+003 1000
Sediment 0.532 8.1e+003 0
Persistence Time: 1.18e+003 hr