SMILES : CCCCCCOC(CC)OCCC(C)C
CHEM : 1-(1-isopentyloxypropoxy)hexane
MOL FOR: C14 H30 O2
MOL WT : 230.39
------------------------------ 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) = 5.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 258.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0287 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.445
log Kow used: 5.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9845 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.14E-003 atm-m3/mole
Group Method: 1.90E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.021E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.06 (KowWin est)
Log Kaw used: -1.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0516
Biowin2 (Non-Linear Model) : 0.0051
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9710 (weeks )
Biowin4 (Primary Survey Model) : 3.7649 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3253
Biowin6 (MITI Non-Linear Model): 0.2639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4382
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): 3.81 Pa (0.0286 mm Hg)
Log Koa (Koawin est ): 6.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.87E-007
Octanol/air (Koa) model: 6.05E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.84E-005
Mackay model : 6.29E-005
Octanol/air (Koa) model: 4.84E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.9699 E-12 cm3/molecule-sec
Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.294 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.57E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 154.9
Log Koc: 2.190
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 = 2.196 (BCF = 157.2)
log Kow used: 5.06 (estimated)
Volatilization from Water:
Henry LC: 0.00114 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.604 hours
Half-Life from Model Lake : 152.7 hours (6.361 days)
Removal In Wastewater Treatment:
Total removal: 82.02 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 75.11 percent
Total to Air: 6.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.799 6.59 1000
Water 13 360 1000
Soil 69.2 720 1000
Sediment 16.9 3.24e+003 0
Persistence Time: 498 hr