This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 001634-04-4
SMILES : O(C(C)(C)C)C
CHEM : Propane, 2-methoxy-2-methyl-
MOL FOR: C5 H12 O1
MOL WT : 88.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.43
Log Kow (Exper. database match) = 0.94
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 47.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -94.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 252 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.36E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -108.6 deg C
BP (exp database): 55.2 deg C
VP (exp database): 2.50E+02 mm Hg (3.33E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.98e+004
log Kow used: 0.94 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5.1e+004 mg/L (25 deg C)
Exper. Ref: BENNETT,GM & PHILIP,WG (1928)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40421 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-003 atm-m3/mole (2.04E+002 Pa-m3/mole)
Group Method: 1.44E-003 atm-m3/mole (1.46E+002 Pa-m3/mole)
Exper Database: 5.87E-04 atm-m3/mole (5.95E+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: 1.476E-003 atm-m3/mole (1.496E+002 Pa-m3/mole)
VP: 252 mm Hg (source: MPBPVP)
WS: 1.98E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.94 (exp database)
Log Kaw used: -1.620 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.560
Log Koa (experimental database): 2.580
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1743
Biowin2 (Non-Linear Model) : 0.0324
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7836 (weeks )
Biowin4 (Primary Survey Model) : 3.5574 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5206
Biowin6 (MITI Non-Linear Model): 0.5867
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0737
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): 3.33E+004 Pa (250 mm Hg)
Log Koa (Exp database): 2.580
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-011
Octanol/air (Koa) model: 9.33E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-009
Mackay model : 7.2E-009
Octanol/air (Koa) model: 7.47E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2576 E-12 cm3/molecule-sec
Half-Life = 4.738 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 56.853 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.23E-009 (Junge-Pankow, Mackay avg)
7.47E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.56 L/kg (MCI method)
Log Koc: 1.063 (MCI method)
Koc : 22.62 L/kg (Kow method)
Log Koc: 1.354 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8155 days (HL = 0.1529 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.222 (BCF = 1.666)
Log BAF Arnot-Gobas method (upper trophic) = 0.222 (BAF = 1.666)
log Kow used: 0.94 (expkow database)
Volatilization from Water:
Henry LC: 0.000587 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.895 hours
Half-Life from Model Lake : 99.39 hours (4.141 days)
Removal In Wastewater Treatment:
Total removal: 21.87 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.48 percent
Total to Air: 20.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 22.4 87.3 1000
Water 43.8 360 1000
Soil 33.7 720 1000
Sediment 0.101 3.24e+003 0
Persistence Time: 178 hr