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CAS Number: 81740-05-8
SMILES : CC=C(C)C(=O)OC1C(c2c(ccc3c2OC(=O)C=C3)OC1(C)C)OC(=O)C
CHEM :
MOL FOR: C21 H22 O7
MOL WT : 386.40
------------------------------ 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) = 3.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.93E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.9E-007 (Modified Grain method)
Subcooled liquid VP: 9.68E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.29E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.897
log Kow used: 3.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7013 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.44E-012 atm-m3/mole (3.48E-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: 5.142E-010 atm-m3/mole (5.210E-005 Pa-m3/mole)
VP: 2.93E-009 mm Hg (source: MPBPVP)
WS: 2.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.64 (KowWin est)
Log Kaw used: -9.852 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0341
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4957 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9008 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8964
Biowin6 (MITI Non-Linear Model): 0.7284
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4587
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): 1.29E-005 Pa (9.68E-008 mm Hg)
Log Koa (Koawin est ): 13.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.232
Octanol/air (Koa) model: 7.62
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.894
Mackay model : 0.949
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.2329 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.506 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec
Half-Life = 0.121 Days (at 7E11 mol/cm3)
Half-Life = 2.897 Hrs
Fraction sorbed to airborne particulates (phi):
0.921 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.493E+004 L/kg (MCI method)
Log Koc: 4.174 (MCI method)
Koc : 729.8 L/kg (Kow method)
Log Koc: 2.863 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.165E-002 L/mol-sec
Kb Half-Life at pH 8: 130.120 days
Kb Half-Life at pH 7: 3.562 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.068 (BCF = 117 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3845 days (HL = 0.004126 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.821 (BCF = 6.616)
Log BAF Arnot-Gobas method (upper trophic) = 0.821 (BAF = 6.616)
log Kow used: 3.64 (estimated)
Volatilization from Water:
Henry LC: 3.44E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.346E+008 hours (1.394E+007 days)
Half-Life from Model Lake : 3.65E+009 hours (1.521E+008 days)
Removal In Wastewater Treatment:
Total removal: 16.63 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.42 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 0.000275 1.48 1000
Water 9.86 900 1000
Soil 81.6 1.8e+003 1000
Sediment 8.52 8.1e+003 0
Persistence Time: 2e+003 hr