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CAS Number: 25498-49-1
SMILES : OCC(OC(COC(COC)C)C)C
CHEM : Propanol, [2-(2-methoxymethylethoxy)methylethoxy]-
MOL FOR: C10 H22 O4
MOL WT : 206.28
------------------------------ 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) = -0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0053 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.707 (Mean VP of Antoine & Grain methods)
MP (exp database): -77.8 deg C
BP (exp database): 242.4 deg C
VP (exp database): 5.99E-03 mm Hg (7.99E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.958e+005
log Kow used: -0.20 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: STAPLES,CA & DAVIS,JW (2002)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-011 atm-m3/mole (2.40E-006 Pa-m3/mole)
Group Method: 4.55E-013 atm-m3/mole (4.62E-008 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: 7.347E-009 atm-m3/mole (7.444E-004 Pa-m3/mole)
VP: 0.0053 mm Hg (source: MPBPVP)
WS: 1.96E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.20 (KowWin est)
Log Kaw used: -9.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2340
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8773 (weeks )
Biowin4 (Primary Survey Model) : 3.6503 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2619
Biowin6 (MITI Non-Linear Model): 0.1571
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5408
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): 0.799 Pa (0.00599 mm Hg)
Log Koa (Koawin est ): 8.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E-006
Octanol/air (Koa) model: 0.000161
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000136
Mackay model : 0.0003
Octanol/air (Koa) model: 0.0127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.1754 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.032 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000218 (Junge-Pankow, Mackay avg)
0.0127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.353 L/kg (Kow method)
Log Koc: 0.131 (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) = -1.7571 days (HL = 0.01749 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9205)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9205)
log Kow used: -0.20 (estimated)
Volatilization from Water:
Henry LC: 4.55E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.848E+009 hours (7.701E+007 days)
Half-Life from Model Lake : 2.016E+010 hours (8.401E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.7e-006 4.06 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr