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CAS Number: 75-98-9
SMILES : O=C(O)C(C)(C)C
CHEM : Propanoic acid, 2,2-dimethyl-
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ 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) = 1.45
Log Kow (Exper. database match) = 1.48
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 166.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54 (Modified Grain method)
VP (Pa, 25 deg C) : 205 (Modified Grain method)
MP (exp database): 35 deg C
BP (exp database): 164 deg C
VP (exp database): 5.00E-01 mm Hg (6.67E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.628 mm Hg (25 deg C, exp database VP )
: 83.7 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.559e+004
log Kow used: 1.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.17e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79069 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-006 atm-m3/mole (1.30E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.78E-06 atm-m3/mole (2.82E-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: 1.327E-005 atm-m3/mole (1.345E+000 Pa-m3/mole)
VP: 1.54 mm Hg (source: MPBPVP)
WS: 1.56E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (exp database)
Log Kaw used: -3.944 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.424
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5877
Biowin2 (Non-Linear Model) : 0.6173
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1260 (weeks )
Biowin4 (Primary Survey Model) : 3.9325 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6583
Biowin6 (MITI Non-Linear Model): 0.7630
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4499
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): 83.7 Pa (0.628 mm Hg)
Log Koa (Koawin est ): 5.424
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.58E-008
Octanol/air (Koa) model: 6.52E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.29E-006
Mackay model : 2.87E-006
Octanol/air (Koa) model: 5.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0218 E-12 cm3/molecule-sec
Half-Life = 10.467 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.08E-006 (Junge-Pankow, Mackay avg)
5.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.231 L/kg (MCI method)
Log Koc: 0.509 (MCI method)
Koc : 9.427 L/kg (Kow method)
Log Koc: 0.974 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5269 days (HL = 0.2972 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.580 (BCF = 3.804)
Log BAF Arnot-Gobas method (upper trophic) = 0.580 (BAF = 3.804)
log Kow used: 1.48 (expkow database)
Volatilization from Water:
Henry LC: 2.78E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 213.9 hours (8.911 days)
Half-Life from Model Lake : 2418 hours (100.7 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.68 251 1000
Water 41.9 360 1000
Soil 51.4 720 1000
Sediment 0.0823 3.24e+003 0
Persistence Time: 389 hr