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CAS Number: 36443-68-2
SMILES : O=C(CCc1cc(c(c(c1)C)O)C(C)(C)C)OCCOCCOCCOC(=O)CCc2cc(c(c(c2)C(C)(C)C)
O)C
CHEM : Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2
-ethanediylbis(oxy-2,1-ethanediyl) ester
MOL FOR: C34 H50 O8
MOL WT : 586.77
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) = 8.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.52E-014 (Modified Grain method)
Subcooled liquid VP: 6.38E-014 mm Hg (25 deg C, Mod-Grain method)
: 8.51E-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): 7.311e-005
log Kow used: 8.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0038365 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 : 1.35E-019 atm-m3/mole (1.37E-014 Pa-m3/mole)
Group Method: 1.94E-023 atm-m3/mole (1.97E-018 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: 1.204E-012 atm-m3/mole (1.220E-007 Pa-m3/mole)
VP: 1.14E-016 mm Hg (source: MPBPVP)
WS: 7.31E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.21 (KowWin est)
Log Kaw used: -17.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2043
Biowin2 (Non-Linear Model) : 0.0341
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5547 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9380 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3228
Biowin6 (MITI Non-Linear Model): 0.0276
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4801
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): 8.51E-012 Pa (6.38E-014 mm Hg)
Log Koa (Koawin est ): 25.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.53E+005
Octanol/air (Koa) model: 7.21E+012
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 = 74.6411 E-12 cm3/molecule-sec
Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.720 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 : 1.914E+006 L/kg (MCI method)
Log Koc: 6.282 (MCI method)
Koc : 3.073E+005 L/kg (Kow method)
Log Koc: 5.488 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.504E-001 L/mol-sec
Kb Half-Life at pH 8: 22.896 days
Kb Half-Life at pH 7: 228.956 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.714 (BCF = 517.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8902 days (HL = 0.01288 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.089 (BCF = 1.226)
Log BAF Arnot-Gobas method (upper trophic) = 0.089 (BAF = 1.227)
log Kow used: 8.21 (estimated)
Volatilization from Water:
Henry LC: 1.94E-023 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.31E+019 hours (3.046E+018 days)
Half-Life from Model Lake : 7.975E+020 hours (3.323E+019 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 5.97e-010 3.44 1000
Water 1.58 4.32e+003 1000
Soil 65.8 8.64e+003 1000
Sediment 32.7 3.89e+004 0
Persistence Time: 1.2e+004 hr