SMILES : OC(C(O)(C)C)(C)C
CHEM : 2,3-Butanediol, 2,3-dimethyl-
CAS NUM: 000076-09-5
MOL FOR: C6 H14 O2
MOL WT : 118.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 162.68 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.151 (Modified Grain method)
MP (exp database): 43 deg C
BP (exp database): 174.4 deg C
Subcooled liquid VP: 0.22 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.506e+004
log Kow used: 0.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.06E-007 atm-m3/mole
Group Method: 2.56E-010 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.697E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.54 (KowWin est)
Log Kaw used: -4.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.320
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3234
Biowin2 (Non-Linear Model) : 0.1076
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5138 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3704 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4974
Biowin6 (MITI Non-Linear Model): 0.4974
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1507
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): 29.3 Pa (0.22 mm Hg)
Log Koa (Koawin est ): 5.320
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E-007
Octanol/air (Koa) model: 5.13E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.69E-006
Mackay model : 8.18E-006
Octanol/air (Koa) model: 4.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.3472 E-12 cm3/molecule-sec
Half-Life = 4.557 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 54.683 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.94E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.54 (estimated)
Volatilization from Water:
Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2355 hours (98.11 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 2.35 109 1000
Water 48.9 900 1000
Soil 48.6 1.8e+003 1000
Sediment 0.0972 8.1e+003 0
Persistence Time: 696 hr