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CAS Number: 35074-77-2
SMILES : O=C(OCCCCCCOC(=O)CCc(cc(c(O)c1C(C)(C)C)C(C)(C)C)c1)CCc(cc(c(O)c2C(C)(
C)C)C(C)(C)C)c2
CHEM : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hex
anediyl ester
MOL FOR: C40 H62 O6
MOL WT : 638.94
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 11.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 654.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 284.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.34E-015 (Modified Grain method)
Subcooled liquid VP: 1.32E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.76E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.163e-008
log Kow used: 11.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3894e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.51E-015 atm-m3/mole (9.64E-010 Pa-m3/mole)
Group Method: 7.05E-017 atm-m3/mole (7.15E-012 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: 4.651E-010 atm-m3/mole (4.713E-005 Pa-m3/mole)
VP: 1.75E-017 mm Hg (source: MPBPVP)
WS: 3.16E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.74 (KowWin est)
Log Kaw used: -12.410 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3970
Biowin2 (Non-Linear Model) : 0.1386
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1822 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7124 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2194
Biowin6 (MITI Non-Linear Model): 0.0104
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3679
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): 1.76E-012 Pa (1.32E-014 mm Hg)
Log Koa (Koawin est ): 24.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E+006
Octanol/air (Koa) model: 3.47E+011
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 = 47.0052 E-12 cm3/molecule-sec
Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.731 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 5.844E+008 L/kg (MCI method)
Log Koc: 8.767 (MCI method)
Koc : 4.182E+007 L/kg (Kow method)
Log Koc: 7.621 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.365E-001 L/mol-sec
Kb Half-Life at pH 8: 58.770 days
Kb Half-Life at pH 7: 1.609 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.981 (BCF = 9.564 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1982 days (HL = 0.6335 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8953)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8972)
log Kow used: 11.74 (estimated)
Volatilization from Water:
Henry LC: 7.05E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.099E+013 hours (8.747E+011 days)
Half-Life from Model Lake : 2.29E+014 hours (9.542E+012 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 0.0104 5.46 1000
Water 3.67 4.32e+003 1000
Soil 86.5 8.64e+003 1000
Sediment 9.81 3.89e+004 0
Persistence Time: 7.7e+003 hr