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CAS Number: 33587-20-1
SMILES : CCCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCCCC
CHEM :
MOL FOR: C35 H68 O4
MOL WT : 552.93
------------------------------ 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) = 14.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 537.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.59E-008 (Modified Grain method)
Subcooled liquid VP: 3.13E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.17E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.169e-010
log Kow used: 14.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5293e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-003 atm-m3/mole (2.08E+002 Pa-m3/mole)
Group Method: 2.18E-003 atm-m3/mole (2.21E+002 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: 7.406E-001 atm-m3/mole (7.504E+004 Pa-m3/mole)
VP: 1.19E-010 mm Hg (source: MPBPVP)
WS: 1.17E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.57 (KowWin est)
Log Kaw used: -1.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.647
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0495
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8544 (weeks )
Biowin4 (Primary Survey Model) : 4.0461 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1383
Biowin6 (MITI Non-Linear Model): 0.9796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8935
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): 4.17E-007 Pa (3.13E-009 mm Hg)
Log Koa (Koawin est ): 15.647
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.19
Octanol/air (Koa) model: 1.09E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.0809 E-12 cm3/molecule-sec
Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.979 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.131E+007 L/kg (MCI method)
Log Koc: 7.961 (MCI method)
Koc : 7.129E+008 L/kg (Kow method)
Log Koc: 8.853 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.694E-002 L/mol-sec
Kb Half-Life at pH 8: 217.183 days
Kb Half-Life at pH 7: 5.946 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3167 days (HL = 20.73 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9422)
log Kow used: 14.57 (estimated)
Volatilization from Water:
Henry LC: 0.00218 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.031 hours
Half-Life from Model Lake : 230.2 hours (9.593 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 0.407 5.96 1000
Water 22.2 360 1000
Soil 77.4 720 1000
Sediment 0.00322 3.24e+003 0
Persistence Time: 524 hr