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CAS Number: 113625-61-9
SMILES : CC1=CCCC(C(CC2C(CC(=CCC1)C)OC(=O)C2=C)O)(COC(=O)C)O
CHEM :
MOL FOR: C22 H32 O6
MOL WT : 392.50
------------------------------ 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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.21E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 8.29E-012 (Modified Grain method)
Subcooled liquid VP: 7.89E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.38
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 176.35 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.78E-012 atm-m3/mole (6.87E-007 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: 7.322E-015 atm-m3/mole (7.419E-010 Pa-m3/mole)
VP: 6.21E-014 mm Hg (source: MPBPVP)
WS: 4.38 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -9.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.947
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8838
Biowin2 (Non-Linear Model) : 0.9932
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5601 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7154 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6918
Biowin6 (MITI Non-Linear Model): 0.2938
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1302
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): 1.05E-009 Pa (7.89E-012 mm Hg)
Log Koa (Koawin est ): 12.947
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.85E+003
Octanol/air (Koa) model: 2.17
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 245.0571 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.524 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.938 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.994 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 161.9 L/kg (MCI method)
Log Koc: 2.209 (MCI method)
Koc : 70.17 L/kg (Kow method)
Log Koc: 1.846 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec
Kb Half-Life at pH 8: 200.716 days
Kb Half-Life at pH 7: 5.495 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.901 (BCF = 79.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9663 days (HL = 0.1081 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.588 (BCF = 38.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.588 (BAF = 38.76)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 6.78E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.711E+008 hours (7.128E+006 days)
Half-Life from Model Lake : 1.866E+009 hours (7.776E+007 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.0118 0.243 1000
Water 22 900 1000
Soil 77.8 1.8e+003 1000
Sediment 0.216 8.1e+003 0
Persistence Time: 973 hr