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CAS Number: 1985-51-9
SMILES : O=C(OCC(C)(C)COC(=O)C(=C)C)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, 2,2-dimethyl-1,3-propanediyl ester
MOL FOR: C13 H20 O4
MOL WT : 240.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.57
Log Kow (Exper. database match) = 2.79
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0276 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.68 (Mean VP of Antoine & Grain methods)
BP (exp database): 87 @ 0.6 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 110.8
log Kow used: 2.79 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 143.89 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.85E-007 atm-m3/mole (8.97E-002 Pa-m3/mole)
Group Method: 1.25E-006 atm-m3/mole (1.27E-001 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: 7.876E-005 atm-m3/mole (7.980E+000 Pa-m3/mole)
VP: 0.0276 mm Hg (source: MPBPVP)
WS: 111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.79 (exp database)
Log Kaw used: -4.442 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.232
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7976
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7364 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8055 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8776
Biowin6 (MITI Non-Linear Model): 0.8733
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2852
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): 3.59 Pa (0.0269 mm Hg)
Log Koa (Koawin est ): 7.232
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E-007
Octanol/air (Koa) model: 4.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.02E-005
Mackay model : 6.69E-005
Octanol/air (Koa) model: 0.000335
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.2628 E-12 cm3/molecule-sec
Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.188 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):
4.86E-005 (Junge-Pankow, Mackay avg)
0.000335 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 99.11 L/kg (MCI method)
Log Koc: 1.996 (MCI method)
Koc : 217.3 L/kg (Kow method)
Log Koc: 2.337 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.126E-003 L/mol-sec
Kb Half-Life at pH 8: 10.331 years
Kb Half-Life at pH 7: 103.315 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.508 (BCF = 32.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6911 days (HL = 0.02037 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.882 (BCF = 7.625)
Log BAF Arnot-Gobas method (upper trophic) = 0.882 (BAF = 7.625)
log Kow used: 2.79 (expkow database)
Volatilization from Water:
Henry LC: 1.25E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 727.7 hours (30.32 days)
Half-Life from Model Lake : 8068 hours (336.2 days)
Removal In Wastewater Treatment:
Total removal: 4.32 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.14 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.217 4.17 1000
Water 24.7 900 1000
Soil 74.9 1.8e+003 1000
Sediment 0.165 8.1e+003 0
Persistence Time: 903 hr