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CAS Number: 70445-33-9
SMILES : CCCCC(CC)COCC(CO)O
CHEM : 3-(2-ethylhexoxy)propane-1,2-diol
MOL FOR: C11 H24 O3
MOL WT : 204.31
------------------------------ 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) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.12E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00283 (Modified Grain method)
Subcooled liquid VP: 4.51E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00601 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 531.9
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37833 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-008 atm-m3/mole (1.50E-003 Pa-m3/mole)
Group Method: 2.68E-012 atm-m3/mole (2.72E-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: 1.071E-008 atm-m3/mole (1.086E-003 Pa-m3/mole)
VP: 2.12E-005 mm Hg (source: MPBPVP)
WS: 532 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -6.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.438
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7288
Biowin2 (Non-Linear Model) : 0.6808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3573 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0712 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6734
Biowin6 (MITI Non-Linear Model): 0.7981
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2177
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): 0.00601 Pa (4.51E-005 mm Hg)
Log Koa (Koawin est ): 8.438
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000499
Octanol/air (Koa) model: 6.73E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0177
Mackay model : 0.0384
Octanol/air (Koa) model: 0.00535
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.3200 E-12 cm3/molecule-sec
Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.896 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.028 (Junge-Pankow, Mackay avg)
0.00535 (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 : 17.36 L/kg (Kow method)
Log Koc: 1.240 (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 = 1.130 (BCF = 13.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2149 days (HL = 0.06097 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.970 (BCF = 9.34)
Log BAF Arnot-Gobas method (upper trophic) = 0.970 (BAF = 9.34)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 1.48E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.655E+004 hours (2356 days)
Half-Life from Model Lake : 6.17E+005 hours (2.571E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.51 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.41 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 0.334 5.79 1000
Water 31.1 208 1000
Soil 68.5 416 1000
Sediment 0.0655 1.87e+003 0
Persistence Time: 342 hr