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CAS Number: 104012-37-5
SMILES : CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C
CHEM :
MOL FOR: C23 H34 O5
MOL WT : 390.52
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 418.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.99E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000107 (Modified Grain method)
Subcooled liquid VP: 3E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000401 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.08855
log Kow used: 5.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.44707 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.47E-009 atm-m3/mole (2.51E-004 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: 4.636E-006 atm-m3/mole (4.698E-001 Pa-m3/mole)
VP: 7.99E-007 mm Hg (source: MPBPVP)
WS: 0.0886 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.38 (KowWin est)
Log Kaw used: -6.996 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.376
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9168
Biowin2 (Non-Linear Model) : 0.9943
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5941 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7200 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4263
Biowin6 (MITI Non-Linear Model): 0.0593
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2586
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): 0.0004 Pa (3E-006 mm Hg)
Log Koa (Koawin est ): 12.376
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0075
Octanol/air (Koa) model: 0.583
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.213
Mackay model : 0.375
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.1712 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.051 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi):
0.294 (Junge-Pankow, Mackay avg)
0.979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4846 L/kg (MCI method)
Log Koc: 3.685 (MCI method)
Koc : 9233 L/kg (Kow method)
Log Koc: 3.965 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.390E-003 L/mol-sec
Kb Half-Life at pH 8: 5.003 years
Kb Half-Life at pH 7: 50.034 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.219 (BCF = 1656 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2730 days (HL = 0.5333 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.331 (BCF = 214.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.333 (BAF = 215.2)
log Kow used: 5.38 (estimated)
Volatilization from Water:
Henry LC: 2.47E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.684E+005 hours (1.952E+004 days)
Half-Life from Model Lake : 5.11E+006 hours (2.129E+005 days)
Removal In Wastewater Treatment:
Total removal: 86.57 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 85.83 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 0.016 1.27 1000
Water 12.6 900 1000
Soil 83.9 1.8e+003 1000
Sediment 3.49 8.1e+003 0
Persistence Time: 1.57e+003 hr