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CAS Number: 13112-65-7
SMILES : CCCCOC(CCCC)OCCCC
CHEM : 1,1-dibutoxypentane
MOL FOR: C13 H28 O2
MOL WT : 216.37
------------------------------ 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) = 4.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0407 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.43 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.902
log Kow used: 4.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.548 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.60E-004 atm-m3/mole (8.71E+001 Pa-m3/mole)
Group Method: 1.12E-003 atm-m3/mole (1.13E+002 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: 2.970E-003 atm-m3/mole (3.009E+002 Pa-m3/mole)
VP: 0.0407 mm Hg (source: MPBPVP)
WS: 3.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.64 (KowWin est)
Log Kaw used: -1.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.094
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2751
Biowin2 (Non-Linear Model) : 0.1992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5987 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3233 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4667
Biowin6 (MITI Non-Linear Model): 0.4723
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8023
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): 5.33 Pa (0.04 mm Hg)
Log Koa (Koawin est ): 6.094
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.63E-007
Octanol/air (Koa) model: 3.05E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-005
Mackay model : 4.5E-005
Octanol/air (Koa) model: 2.44E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.5652 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.417 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.27E-005 (Junge-Pankow, Mackay avg)
2.44E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 485.4 L/kg (MCI method)
Log Koc: 2.686 (MCI method)
Koc : 2044 L/kg (Kow method)
Log Koc: 3.310 (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 = 1.356 (BCF = 22.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1526 days (HL = 1.421 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.720 (BCF = 524.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.722 (BAF = 527.1)
log Kow used: 4.64 (estimated)
Volatilization from Water:
Henry LC: 0.00086 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.502 hours
Half-Life from Model Lake : 150.6 hours (6.277 days)
Removal In Wastewater Treatment:
Total removal: 69.01 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 58.54 percent
Total to Air: 9.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.93 6.83 1000
Water 23.7 208 1000
Soil 74.1 416 1000
Sediment 0.337 1.87e+003 0
Persistence Time: 227 hr