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CAS Number: 66486-85-9
SMILES : O=C(OCC(O)COCC(CCCC)CC)CCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C33 H66 O4
MOL WT : 526.89
------------------------------ 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) = 12.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 549.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.41E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 5.87E-012 (Modified Grain method)
Subcooled liquid VP: 5.7E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.6E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.507e-008
log Kow used: 12.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2689e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-007 atm-m3/mole (2.82E-002 Pa-m3/mole)
Group Method: 8.68E-008 atm-m3/mole (8.79E-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: 5.552E-007 atm-m3/mole (5.625E-002 Pa-m3/mole)
VP: 4.41E-014 mm Hg (source: MPBPVP)
WS: 5.51E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.24 (KowWin est)
Log Kaw used: -4.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.184
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6991
Biowin2 (Non-Linear Model) : 0.7275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9230 (weeks )
Biowin4 (Primary Survey Model) : 3.9744 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8851
Biowin6 (MITI Non-Linear Model): 0.8922
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3793
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): 7.6E-010 Pa (5.7E-012 mm Hg)
Log Koa (Koawin est ): 17.184
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95E+003
Octanol/air (Koa) model: 3.75E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.1043 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.857 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.685E+006 L/kg (MCI method)
Log Koc: 6.566 (MCI method)
Koc : 1.342E+007 L/kg (Kow method)
Log Koc: 7.128 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.558 (BCF = 36.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1018 days (HL = 12.64 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9071)
Log BAF Arnot-Gobas method (upper trophic) = 0.609 (BAF = 4.062)
log Kow used: 12.24 (estimated)
Volatilization from Water:
Henry LC: 8.68E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.549E+004 hours (645.2 days)
Half-Life from Model Lake : 1.691E+005 hours (7047 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 0.292 3.72 1000
Water 22.9 360 1000
Soil 76.8 720 1000
Sediment 0.0287 3.24e+003 0
Persistence Time: 505 hr