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CAS Number: 1565-94-2
SMILES : O=C(OCC(O)COc(ccc(c1)C(c(ccc(OCC(O)COC(=O)C(=C)C)c2)c2)(C)C)c1)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, (1-methylethylidene)bis 4,1-phenyleneoxy
(2-hydroxy-3,1-propanediyl) ester
MOL FOR: C29 H36 O8
MOL WT : 512.61
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 573.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.5E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2E-013 (Modified Grain method)
Subcooled liquid VP: 2.65E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.53E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03559
log Kow used: 4.94 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3 mg/L (37 deg C)
Exper. Ref: K, KAWAI [J.OSAKA UNIV. DENT. SCH.,] 28: 153-160
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.12814 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.76E-017 atm-m3/mole (4.82E-012 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: 2.843E-014 atm-m3/mole (2.880E-009 Pa-m3/mole)
VP: 1.5E-015 mm Hg (source: MPBPVP)
WS: 0.0356 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.94 (KowWin est)
Log Kaw used: -14.711 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.651
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2492
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3384 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8258 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8434
Biowin6 (MITI Non-Linear Model): 0.5851
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1364
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): 3.53E-011 Pa (2.65E-013 mm Hg)
Log Koa (Koawin est ): 19.651
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.49E+004
Octanol/air (Koa) model: 1.1E+007
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 = 126.6989 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.013 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 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 : 1202 L/kg (MCI method)
Log Koc: 3.080 (MCI method)
Koc : 653.6 L/kg (Kow method)
Log Koc: 2.815 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.427E-003 L/mol-sec
Kb Half-Life at pH 8: 3.417 years
Kb Half-Life at pH 7: 34.171 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.674 (BCF = 471.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0476 days (HL = 0.08962 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.583 (BCF = 38.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.583 (BAF = 38.3)
log Kow used: 4.94 (estimated)
Volatilization from Water:
Henry LC: 4.76E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.785E+013 hours (1.16E+012 days)
Half-Life from Model Lake : 3.038E+014 hours (1.266E+013 days)
Removal In Wastewater Treatment:
Total removal: 75.71 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 75.05 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 0.00179 1.74 1000
Water 11.8 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.788 8.1e+003 0
Persistence Time: 1.81e+003 hr