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CAS Num: 033673-65-3
SMILES : CCCCCCOC(CCCCC)OCCCCCC
CHEM : Hexane, 1,1-bis(hexyloxy)-
MOL FOR: C18 H38 O2
MOL WT : 286.50
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 7.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 327.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000391 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0521 (Modified Grain method)
Subcooled liquid VP: 0.000888 mm Hg (25 deg C, Mod-Grain method)
: 0.118 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01275
log Kow used: 7.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.031576 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-003 atm-m3/mole (3.59E+002 Pa-m3/mole)
Group Method: 6.29E-003 atm-m3/mole (6.37E+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: 1.156E-002 atm-m3/mole (1.171E+003 Pa-m3/mole)
VP: 0.000391 mm Hg (source: MPBPVP)
WS: 0.0127 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.10 (KowWin est)
Log Kaw used: -0.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2417
Biowin2 (Non-Linear Model) : 0.0841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4437 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2221 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5051
Biowin6 (MITI Non-Linear Model): 0.5030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6723
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): 0.118 Pa (0.000888 mm Hg)
Log Koa (Koawin est ): 7.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E-005
Octanol/air (Koa) model: 2.13E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000914
Mackay model : 0.00202
Octanol/air (Koa) model: 0.0017
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.6305 E-12 cm3/molecule-sec
Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.876 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00147 (Junge-Pankow, Mackay avg)
0.0017 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9758 L/kg (MCI method)
Log Koc: 3.989 (MCI method)
Koc : 4.689E+004 L/kg (Kow method)
Log Koc: 4.671 (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 = 3.479 (BCF = 3016 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8484 days (HL = 7.053 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.881 (BCF = 759.5)
Log BAF Arnot-Gobas method (upper trophic) = 4.205 (BAF = 1.603e+004)
log Kow used: 7.10 (estimated)
Volatilization from Water:
Henry LC: 0.00355 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.006 hours
Half-Life from Model Lake : 163.8 hours (6.826 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.93 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.26 5.75 1000
Water 22.1 208 1000
Soil 74.1 416 1000
Sediment 2.5 1.87e+003 0
Persistence Time: 260 hr