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CAS Number: 81686-18-2
SMILES : CC=C(C)C(=O)OC1CC2(C(O2)CC(C(CC3C1C(=C)C(=O)O3)CO)O)C
CHEM :
MOL FOR: C20 H28 O7
MOL WT : 380.44
------------------------------ 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) = 0.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 516.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.29E-011 (Modified Grain method)
Subcooled liquid VP: 1.78E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.38E-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): 597.5
log Kow used: 0.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4401.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Epoxides, mono
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.06E-016 atm-m3/mole (3.10E-011 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: 1.441E-016 atm-m3/mole (1.460E-011 Pa-m3/mole)
VP: 1.72E-013 mm Hg (source: MPBPVP)
WS: 598 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (KowWin est)
Log Kaw used: -13.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.873
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7010
Biowin2 (Non-Linear Model) : 0.9452
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7380 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8525 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8622
Biowin6 (MITI Non-Linear Model): 0.3190
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2972
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): 2.37E-009 Pa (1.78E-011 mm Hg)
Log Koa (Koawin est ): 14.873
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E+003
Octanol/air (Koa) model: 183
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 = 84.7823 E-12 cm3/molecule-sec
Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.514 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
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 : 13.08 L/kg (MCI method)
Log Koc: 1.117 (MCI method)
Koc : 2.612 L/kg (Kow method)
Log Koc: 0.417 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.790E-005 L/mol-sec
Kb Half-Life at pH 8: 379.308 years
Kb Half-Life at pH 7: 3793.079 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.197E+000 L/mol-sec
Ka Half-Life at pH 7: 67.038 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1116 days (HL = 0.007734 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.047 (BCF = 1.114)
Log BAF Arnot-Gobas method (upper trophic) = 0.047 (BAF = 1.114)
log Kow used: 0.97 (estimated)
Volatilization from Water:
Henry LC: 3.06E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.732E+012 hours (1.555E+011 days)
Half-Life from Model Lake : 4.071E+013 hours (1.696E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.000245 1.56 1000
Water 32.8 900 1000
Soil 67.1 1.8e+003 1000
Sediment 0.0832 8.1e+003 0
Persistence Time: 1.19e+003 hr