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CAS Number: 71047-01-3
SMILES : CC=C(C)C(=O)OC1C2(C(C(CCC2CC34C1(O3)C(C(=O)O4)C)O)C)C
CHEM :
MOL FOR: C20 H28 O6
MOL WT : 364.44
------------------------------ 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) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.84E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.45E-009 (Modified Grain method)
Subcooled liquid VP: 2.55E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.41E-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): 39.12
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.832 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.24E-014 atm-m3/mole (6.32E-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: 5.933E-013 atm-m3/mole (6.011E-008 Pa-m3/mole)
VP: 4.84E-011 mm Hg (source: MPBPVP)
WS: 39.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: -11.593 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.663
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1820
Biowin2 (Non-Linear Model) : 0.1841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1892 (months )
Biowin4 (Primary Survey Model) : 3.4392 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8105
Biowin6 (MITI Non-Linear Model): 0.3055
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5816
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): 3.4E-007 Pa (2.55E-009 mm Hg)
Log Koa (Koawin est ): 14.663
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.82
Octanol/air (Koa) model: 113
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.7034 E-12 cm3/molecule-sec
Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.841 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 139 L/kg (MCI method)
Log Koc: 2.143 (MCI method)
Koc : 97.72 L/kg (Kow method)
Log Koc: 1.990 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.874E-004 L/mol-sec
Kb Half-Life at pH 8: 45.060 years
Kb Half-Life at pH 7: 450.601 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.801E-005 L/mol-sec
Ka Half-Life at pH 7: 1.219E+004 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.693 (BCF = 49.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4902 days (HL = 0.03235 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.096 (BCF = 12.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.096 (BAF = 12.47)
log Kow used: 3.07 (estimated)
Volatilization from Water:
Henry LC: 6.24E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.791E+010 hours (7.463E+008 days)
Half-Life from Model Lake : 1.954E+011 hours (8.142E+009 days)
Removal In Wastewater Treatment:
Total removal: 6.33 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.20 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 0.000156 1.85 1000
Water 14.3 1.44e+003 1000
Soil 85.5 2.88e+003 1000
Sediment 0.13 1.3e+004 0
Persistence Time: 2.39e+003 hr