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CAS Number: 106-63-8
SMILES : O=C(OCC(C)C)C=C
CHEM : 2-Propenoic acid, 2-methylpropyl ester
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.13
Log Kow (Exper. database match) = 2.22
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 133.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.14 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.22E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -61 deg C
BP (exp database): 132 deg C
VP (exp database): 8.07E+00 mm Hg (1.08E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1188
log Kow used: 2.22 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1800 mg/L (25 deg C)
Exper. Ref: ULLMANN'S ENCYCL; A21:159
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2405.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.16E-004 atm-m3/mole (2.19E+001 Pa-m3/mole)
Group Method: 1.51E-004 atm-m3/mole (1.53E+001 Pa-m3/mole)
Exper Database: 7.56E-04 atm-m3/mole (7.66E+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: 1.297E-003 atm-m3/mole (1.315E+002 Pa-m3/mole)
VP: 9.14 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (exp database)
Log Kaw used: -1.510 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.730
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8607
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0561 (weeks )
Biowin4 (Primary Survey Model) : 3.8918 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6927
Biowin6 (MITI Non-Linear Model): 0.8489
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4884
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): 1.08E+003 Pa (8.07 mm Hg)
Log Koa (Koawin est ): 3.730
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.79E-009
Octanol/air (Koa) model: 1.32E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-007
Mackay model : 2.23E-007
Octanol/air (Koa) model: 1.05E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.7639 E-12 cm3/molecule-sec
Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.325 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.62E-007 (Junge-Pankow, Mackay avg)
1.05E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.75 L/kg (MCI method)
Log Koc: 1.473 (MCI method)
Koc : 122.3 L/kg (Kow method)
Log Koc: 2.087 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.330E-002 L/mol-sec
Kb Half-Life at pH 8: 1.651 years
Kb Half-Life at pH 7: 16.512 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.132 (BCF = 13.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3243 days (HL = 0.0474 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.918 (BCF = 8.28)
Log BAF Arnot-Gobas method (upper trophic) = 0.918 (BAF = 8.28)
log Kow used: 2.22 (expkow database)
Volatilization from Water:
Henry LC: 0.000756 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.032 hours
Half-Life from Model Lake : 117.1 hours (4.879 days)
Removal In Wastewater Treatment:
Total removal: 26.20 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.97 percent
Total to Air: 24.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.31 16.7 1000
Water 44.4 360 1000
Soil 47.1 720 1000
Sediment 0.136 3.24e+003 0
Persistence Time: 166 hr