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CAS Number: 107-41-5
SMILES : OC(CC(O)(C)C)C
CHEM : 2,4-Pentanediol, 2-methyl-
MOL FOR: C6 H14 O2
MOL WT : 118.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 180.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0583 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.77 (Mean VP of Antoine & Grain methods)
MP (exp database): -50 deg C
BP (exp database): 198 deg C
VP (exp database): 1.30E-02 mm Hg (1.73E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.256e+004
log Kow used: 0.58 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.2704e+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 : 4.06E-007 atm-m3/mole (4.11E-002 Pa-m3/mole)
Group Method: 3.97E-010 atm-m3/mole (4.02E-005 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: 2.784E-007 atm-m3/mole (2.821E-002 Pa-m3/mole)
VP: 0.0583 mm Hg (source: MPBPVP)
WS: 3.26E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.58 (KowWin est)
Log Kaw used: -4.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.360
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6661
Biowin2 (Non-Linear Model) : 0.6737
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8859 (weeks )
Biowin4 (Primary Survey Model) : 3.6532 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5893
Biowin6 (MITI Non-Linear Model): 0.7120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2560
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): 1.73 Pa (0.013 mm Hg)
Log Koa (Koawin est ): 5.360
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-006
Octanol/air (Koa) model: 5.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.25E-005
Mackay model : 0.000138
Octanol/air (Koa) model: 4.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.1981 E-12 cm3/molecule-sec
Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.040 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0001 (Junge-Pankow, Mackay avg)
4.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 2.649 L/kg (Kow method)
Log Koc: 0.423 (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) = -1.4535 days (HL = 0.0352 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.052 (BCF = 1.127)
Log BAF Arnot-Gobas method (upper trophic) = 0.052 (BAF = 1.127)
log Kow used: 0.58 (estimated)
Volatilization from Water:
Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1569 hours (65.37 days)
Half-Life from Model Lake : 1.721E+004 hours (716.9 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.75 18.1 1000
Water 45.1 360 1000
Soil 53.1 720 1000
Sediment 0.0844 3.24e+003 0
Persistence Time: 374 hr