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CAS Number: 20972-10-5
SMILES : CC(CCCC(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=Cc6cc(c(cc6
)O)OC)C)C
CHEM :
MOL FOR: C40 H60 O4
MOL WT : 604.92
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 612.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.89E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 7.85E-013 (Modified Grain method)
Subcooled liquid VP: 2.53E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.38E-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): 4.384e-009
log Kow used: 12.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0492e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-009 atm-m3/mole (1.59E-004 Pa-m3/mole)
Group Method: 3.62E-010 atm-m3/mole (3.67E-005 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: 1.069E-006 atm-m3/mole (1.084E-001 Pa-m3/mole)
VP: 5.89E-015 mm Hg (source: MPBPVP)
WS: 4.38E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.33 (KowWin est)
Log Kaw used: -7.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.523
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0382
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9402 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5536 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1683
Biowin6 (MITI Non-Linear Model): 0.0044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6504
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): 3.37E-010 Pa (2.53E-012 mm Hg)
Log Koa (Koawin est ): 19.523
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E+003
Octanol/air (Koa) model: 8.18E+006
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 = 83.0860 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 85.7460 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 2.176E+009 L/kg (MCI method)
Log Koc: 9.338 (MCI method)
Koc : 7.987E+007 L/kg (Kow method)
Log Koc: 7.902 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.826E-003 L/mol-sec
Kb Half-Life at pH 8: 7.773 years
Kb Half-Life at pH 7: 77.731 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.511 (BCF = 32.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5544 days (HL = 358.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.031 (BCF = 1.073)
Log BAF Arnot-Gobas method (upper trophic) = 2.855 (BAF = 715.6)
log Kow used: 12.33 (estimated)
Volatilization from Water:
Henry LC: 3.62E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.978E+006 hours (1.657E+005 days)
Half-Life from Model Lake : 4.34E+007 hours (1.808E+006 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 0.0209 2.76 1000
Water 4.88 4.32e+003 1000
Soil 82.6 8.64e+003 1000
Sediment 12.5 3.89e+004 0
Persistence Time: 5.49e+003 hr