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CAS Number: 216698-07-6
SMILES : CC(=O)Oc1c(cc(cc1)C(C)(C)CC(C)(C)C)C2c3c(ccc(c3)C(C)(C)CC(C)(C)C)OC2(
=O)
CHEM :
MOL FOR: C32 H44 O4
MOL WT : 492.70
------------------------------ 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) = 9.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 553.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.05E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 8.06E-010 (Modified Grain method)
Subcooled liquid VP: 1.19E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.59E-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): 1.04e-005
log Kow used: 9.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4686e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-006 atm-m3/mole (1.50E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.771E-007 atm-m3/mole (3.821E-002 Pa-m3/mole)
VP: 6.05E-012 mm Hg (source: MPBPVP)
WS: 1.04E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.23 (KowWin est)
Log Kaw used: -4.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.448
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1803
Biowin2 (Non-Linear Model) : 0.1049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4674 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9125 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3472
Biowin6 (MITI Non-Linear Model): 0.0409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6344
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): 1.59E-007 Pa (1.19E-009 mm Hg)
Log Koa (Koawin est ): 13.448
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 18.9
Octanol/air (Koa) model: 6.89
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8976 E-12 cm3/molecule-sec
Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.451 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.144E+006 L/kg (MCI method)
Log Koc: 6.497 (MCI method)
Koc : 7.931E+005 L/kg (Kow method)
Log Koc: 5.899 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.480E-001 L/mol-sec
Kb Half-Life at pH 8: 9.460 days
Kb Half-Life at pH 7: 94.598 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.030 (BCF = 1072 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0223 days (HL = 10.53 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.107 (BCF = 12.8)
Log BAF Arnot-Gobas method (upper trophic) = 3.289 (BAF = 1946)
log Kow used: 9.23 (estimated)
Volatilization from Water:
Henry LC: 1.48E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 880.4 hours (36.68 days)
Half-Life from Model Lake : 9790 hours (407.9 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.0525 12.9 1000
Water 3.82 4.32e+003 1000
Soil 78.9 8.64e+003 1000
Sediment 17.2 3.89e+004 0
Persistence Time: 6.77e+003 hr