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CAS Number: 630-19-3
SMILES : O=CC(C)(C)C
CHEM : Propanal, 2,2-dimethyl-
MOL FOR: C5 H10 O1
MOL WT : 86.13
------------------------------ 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) = 1.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 84.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -73.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 96.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.29E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): 6 deg C
BP (exp database): 77.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.209e+004
log Kow used: 1.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56172 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-004 atm-m3/mole (1.61E+001 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: 9.064E-004 atm-m3/mole (9.185E+001 Pa-m3/mole)
VP: 96.7 mm Hg (source: MPBPVP)
WS: 1.21E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.20 (KowWin est)
Log Kaw used: -2.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.387
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8072
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8190 (weeks )
Biowin4 (Primary Survey Model) : 3.7667 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9361
Biowin6 (MITI Non-Linear Model): 0.9623
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3857
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): 1.25E+004 Pa (93.8 mm Hg)
Log Koa (Koawin est ): 3.387
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.4E-010
Octanol/air (Koa) model: 5.98E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.66E-009
Mackay model : 1.92E-008
Octanol/air (Koa) model: 4.79E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3511 E-12 cm3/molecule-sec
Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.743 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.39E-008 (Junge-Pankow, Mackay avg)
4.79E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.138 L/kg (MCI method)
Log Koc: 0.330 (MCI method)
Koc : 22.89 L/kg (Kow method)
Log Koc: 1.360 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.456 (BCF = 2.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7069 days (HL = 0.1964 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.373 (BCF = 2.358)
Log BAF Arnot-Gobas method (upper trophic) = 0.373 (BAF = 2.358)
log Kow used: 1.20 (estimated)
Volatilization from Water:
Henry LC: 0.000159 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.364 hours
Half-Life from Model Lake : 125.4 hours (5.226 days)
Removal In Wastewater Treatment:
Total removal: 9.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.70 percent
Total to Air: 7.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.73 9.69 1000
Water 50.8 360 1000
Soil 45.4 720 1000
Sediment 0.0976 3.24e+003 0
Persistence Time: 201 hr