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CAS Number: 55750-86-2
SMILES : CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)OC
CHEM :
MOL FOR: C27 H36 O9
MOL WT : 504.58
------------------------------ 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) = 3.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 250.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.4E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 3.2E-016 (Modified Grain method)
Subcooled liquid VP: 6.72E-016 mm Hg (25 deg C, Mod-Grain method)
: 8.95E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3079
log Kow used: 3.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78125 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-017 atm-m3/mole (1.24E-012 Pa-m3/mole)
Group Method: 1.25E-029 atm-m3/mole (1.27E-024 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.175E-018 atm-m3/mole (5.244E-013 Pa-m3/mole)
VP: 2.4E-018 mm Hg (source: MPBPVP)
WS: 0.308 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (KowWin est)
Log Kaw used: -15.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1432
Biowin2 (Non-Linear Model) : 0.9936
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9957 (weeks )
Biowin4 (Primary Survey Model) : 4.0857 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7201
Biowin6 (MITI Non-Linear Model): 0.0442
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5437
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.96E-014 Pa (6.72E-016 mm Hg)
Log Koa (Koawin est ): 19.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.35E+007
Octanol/air (Koa) model: 4E+006
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 = 434.2810 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.733 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 16.932501 E-17 cm3/molecule-sec
Half-Life = 0.068 Days (at 7E11 mol/cm3)
Half-Life = 1.624 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 : 2320 L/kg (MCI method)
Log Koc: 3.365 (MCI method)
Koc : 110.4 L/kg (Kow method)
Log Koc: 2.043 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.115E-003 L/mol-sec
Kb Half-Life at pH 8: 10.387 years
Kb Half-Life at pH 7: 103.866 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.245 (BCF = 175.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1193 days (HL = 0.07598 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.502 (BCF = 31.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.502 (BAF = 31.78)
log Kow used: 3.91 (estimated)
Volatilization from Water:
Henry LC: 1.22E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.078E+014 hours (4.492E+012 days)
Half-Life from Model Lake : 1.176E+015 hours (4.9E+013 days)
Removal In Wastewater Treatment:
Total removal: 26.13 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.84 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 0.0394 0.433 1000
Water 23.4 360 1000
Soil 74.8 720 1000
Sediment 1.76 3.24e+003 0
Persistence Time: 490 hr