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CAS Number: 5988-76-1
SMILES : CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)
CO)C)C)O)O
CHEM :
MOL FOR: C32 H48 O8
MOL WT : 560.73
------------------------------ 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) = 3.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 665.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.81E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 7.74E-018 (Modified Grain method)
Subcooled liquid VP: 5.06E-017 mm Hg (25 deg C, Mod-Grain method)
: 6.75E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7021
log Kow used: 3.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 123.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Ketone alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-014 atm-m3/mole (1.35E-009 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: 6.105E-020 atm-m3/mole (6.186E-015 Pa-m3/mole)
VP: 5.81E-020 mm Hg (source: MPBPVP)
WS: 0.702 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.06 (KowWin est)
Log Kaw used: -12.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.325
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0410
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2625 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6910 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7444
Biowin6 (MITI Non-Linear Model): 0.0504
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6169
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): 6.75E-015 Pa (5.06E-017 mm Hg)
Log Koa (Koawin est ): 15.325
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.45E+008
Octanol/air (Koa) model: 519
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 = 203.2119 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 210.0519 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.611 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.481250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 8070 L/kg (MCI method)
Log Koc: 3.907 (MCI method)
Koc : 131.9 L/kg (Kow method)
Log Koc: 2.120 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
Kb Half-Life at pH 8: 174.013 days
Kb Half-Life at pH 7: 4.764 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.688 (BCF = 48.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4407 days (HL = 0.03625 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.136 (BCF = 13.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.136 (BAF = 13.69)
log Kow used: 3.06 (estimated)
Volatilization from Water:
Henry LC: 1.33E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.042E+011 hours (4.343E+009 days)
Half-Life from Model Lake : 1.137E+012 hours (4.738E+010 days)
Removal In Wastewater Treatment:
Total removal: 6.23 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.11 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 0.00899 0.94 1000
Water 5.97 4.32e+003 1000
Soil 88.5 8.64e+003 1000
Sediment 5.48 3.89e+004 0
Persistence Time: 4.77e+003 hr