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CAS Number: 104468-21-5
SMILES : CC(=C)CCOC(=O)C(C)(C)C
CHEM : 3-methylbut-3-enyl 2,2-dimethylpropanoate
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 183.73 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.805 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 107 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 49.73
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 188.85 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-003 atm-m3/mole (1.14E+002 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: 3.626E-003 atm-m3/mole (3.674E+002 Pa-m3/mole)
VP: 0.805 mm Hg (source: MPBPVP)
WS: 49.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -1.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.959
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6567
Biowin2 (Non-Linear Model) : 0.9501
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7510 (weeks )
Biowin4 (Primary Survey Model) : 3.6776 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7298
Biowin6 (MITI Non-Linear Model): 0.8099
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2604
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): 97.6 Pa (0.732 mm Hg)
Log Koa (Koawin est ): 4.959
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E-008
Octanol/air (Koa) model: 2.23E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.11E-006
Mackay model : 2.46E-006
Octanol/air (Koa) model: 1.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.0248 E-12 cm3/molecule-sec
Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.333 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.78E-006 (Junge-Pankow, Mackay avg)
1.79E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 121.7 L/kg (MCI method)
Log Koc: 2.085 (MCI method)
Koc : 727.5 L/kg (Kow method)
Log Koc: 2.862 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec
Kb Half-Life at pH 8: 3.759 years
Kb Half-Life at pH 7: 37.592 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.055 (BCF = 113.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6937 days (HL = 0.2024 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.856 (BCF = 71.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.856 (BAF = 71.78)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 0.00112 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.014 hours
Half-Life from Model Lake : 131.4 hours (5.474 days)
Removal In Wastewater Treatment:
Total removal: 41.00 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 13.67 percent
Total to Air: 27.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.7 3.88 1000
Water 33.2 360 1000
Soil 64.9 720 1000
Sediment 0.221 3.24e+003 0
Persistence Time: 208 hr