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 Number: 627-02-1
SMILES : O(CC)CC(C)C
CHEM : PROPANE, 1-ETHOXY-2-METHYL-
MOL FOR: C6 H14 O1
MOL WT : 102.18
------------------------------ 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) = 1.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 82.38 (Adapted Stein & Brown method)
Melting Pt (deg C): -87.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 92.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.24E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 81 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2452
log Kow used: 1.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9264 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-003 atm-m3/mole (2.71E+002 Pa-m3/mole)
Group Method: 2.18E-003 atm-m3/mole (2.21E+002 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: 5.088E-003 atm-m3/mole (5.156E+002 Pa-m3/mole)
VP: 92.8 mm Hg (source: MPBPVP)
WS: 2.45E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (KowWin est)
Log Kaw used: -0.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.920
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3515
Biowin2 (Non-Linear Model) : 0.1334
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9647 (weeks )
Biowin4 (Primary Survey Model) : 3.6906 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4590
Biowin6 (MITI Non-Linear Model): 0.5711
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2262
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.2E+004 Pa (89.9 mm Hg)
Log Koa (Koawin est ): 2.920
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.5E-010
Octanol/air (Koa) model: 2.04E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.04E-009
Mackay model : 2E-008
Octanol/air (Koa) model: 1.63E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.3058 E-12 cm3/molecule-sec
Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.321 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.45E-008 (Junge-Pankow, Mackay avg)
1.63E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.09 L/kg (MCI method)
Log Koc: 1.433 (MCI method)
Koc : 82.92 L/kg (Kow method)
Log Koc: 1.919 (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 = 0.959 (BCF = 9.095 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6281 days (HL = 0.2354 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.953 (BCF = 8.964)
Log BAF Arnot-Gobas method (upper trophic) = 0.953 (BAF = 8.964)
log Kow used: 1.96 (estimated)
Volatilization from Water:
Henry LC: 0.00218 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.303 hours
Half-Life from Model Lake : 98.97 hours (4.124 days)
Removal In Wastewater Treatment:
Total removal: 47.63 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.34 percent
Total to Air: 46.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.9 12.6 1000
Water 60 360 1000
Soil 29 720 1000
Sediment 0.178 3.24e+003 0
Persistence Time: 110 hr