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CAS Number: 23436-19-3
SMILES : O(CC(O)C)CC(C)C
CHEM : 2-Propanol, 1-(2-methylpropoxy)-
MOL FOR: C7 H16 O2
MOL WT : 132.20
------------------------------ 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) = 0.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 170.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.577 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 77 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 165 deg C
VP (exp database): 1.30E+00 mm Hg (1.73E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.865e+004
log Kow used: 0.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4171e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-007 atm-m3/mole (1.32E-002 Pa-m3/mole)
Group Method: 5.87E-008 atm-m3/mole (5.95E-003 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: 2.063E-006 atm-m3/mole (2.090E-001 Pa-m3/mole)
VP: 0.577 mm Hg (source: MPBPVP)
WS: 4.87E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.91 (KowWin est)
Log Kaw used: -5.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.185
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4960
Biowin2 (Non-Linear Model) : 0.2350
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0583 (weeks )
Biowin4 (Primary Survey Model) : 3.7767 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4802
Biowin6 (MITI Non-Linear Model): 0.5803
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1932
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): 173 Pa (1.3 mm Hg)
Log Koa (Koawin est ): 6.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-008
Octanol/air (Koa) model: 3.76E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.25E-007
Mackay model : 1.38E-006
Octanol/air (Koa) model: 3.01E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.7991 E-12 cm3/molecule-sec
Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.307 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1E-006 (Junge-Pankow, Mackay avg)
3.01E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.64 L/kg (MCI method)
Log Koc: 0.561 (MCI method)
Koc : 8.441 L/kg (Kow method)
Log Koc: 0.926 (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) = -1.2798 days (HL = 0.05251 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.167 (BCF = 1.468)
Log BAF Arnot-Gobas method (upper trophic) = 0.167 (BAF = 1.468)
log Kow used: 0.91 (estimated)
Volatilization from Water:
Henry LC: 5.87E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.147E+004 hours (477.9 days)
Half-Life from Model Lake : 1.252E+005 hours (5217 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.596 8.61 1000
Water 40 360 1000
Soil 59.3 720 1000
Sediment 0.0794 3.24e+003 0
Persistence Time: 439 hr