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CAS Number: 68959-25-1
SMILES : O(CC(C(O)C(C)C)(C)C)CCO
CHEM : 3-Pentanol, 1-(2-hydroxyethoxy)-2,2,4-trimethyl-
MOL FOR: C10 H22 O3
MOL WT : 190.29
------------------------------ 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) = 1.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000211 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0282 (Modified Grain method)
Subcooled liquid VP: 0.000335 mm Hg (25 deg C, Mod-Grain method)
: 0.0446 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4497
log Kow used: 1.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9865e+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 : 1.11E-008 atm-m3/mole (1.13E-003 Pa-m3/mole)
Group Method: 2.28E-012 atm-m3/mole (2.31E-007 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: 1.175E-008 atm-m3/mole (1.190E-003 Pa-m3/mole)
VP: 0.000211 mm Hg (source: MPBPVP)
WS: 4.5E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (KowWin est)
Log Kaw used: -6.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.553
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4431
Biowin2 (Non-Linear Model) : 0.0685
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8778 (weeks )
Biowin4 (Primary Survey Model) : 3.6689 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5860
Biowin6 (MITI Non-Linear Model): 0.6223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0619
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): 0.0447 Pa (0.000335 mm Hg)
Log Koa (Koawin est ): 7.553
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.72E-005
Octanol/air (Koa) model: 8.77E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00242
Mackay model : 0.00534
Octanol/air (Koa) model: 0.000701
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.6444 E-12 cm3/molecule-sec
Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.056 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00388 (Junge-Pankow, Mackay avg)
0.000701 (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 : 4.796 L/kg (Kow method)
Log Koc: 0.681 (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 = 0.468 (BCF = 2.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4260 days (HL = 0.0375 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.274 (BCF = 1.88)
Log BAF Arnot-Gobas method (upper trophic) = 0.274 (BAF = 1.88)
log Kow used: 1.21 (estimated)
Volatilization from Water:
Henry LC: 1.11E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.276E+004 hours (3032 days)
Half-Life from Model Lake : 7.939E+005 hours (3.308E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.189 8.11 1000
Water 32.3 360 1000
Soil 67.4 720 1000
Sediment 0.0728 3.24e+003 0
Persistence Time: 563 hr