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CAS Number: 629-82-3
SMILES : O(CCCCCCCC)CCCCCCCC
CHEM : Octane, 1,1'-oxybis-
MOL FOR: C16 H34 O1
MOL WT : 242.45
------------------------------ 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) = 6.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00843 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12 (Modified Grain method)
MP (exp database): -7.6 deg C
BP (exp database): 283 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03067
log Kow used: 6.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.055927 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.55E-002 atm-m3/mole (4.61E+003 Pa-m3/mole)
Group Method: 5.73E-002 atm-m3/mole (5.81E+003 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: 8.768E-002 atm-m3/mole (8.885E+003 Pa-m3/mole)
VP: 0.00843 mm Hg (source: MPBPVP)
WS: 0.0307 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.94 (KowWin est)
Log Kaw used: 0.270 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5016
Biowin2 (Non-Linear Model) : 0.4561
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2514 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0263 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6850
Biowin6 (MITI Non-Linear Model): 0.8132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1481
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): 1.12 Pa (0.00843 mm Hg)
Log Koa (Koawin est ): 6.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.67E-006
Octanol/air (Koa) model: 1.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.64E-005
Mackay model : 0.000213
Octanol/air (Koa) model: 9.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.9939 E-12 cm3/molecule-sec
Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.566 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000155 (Junge-Pankow, Mackay avg)
9.18E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.302E+004 L/kg (MCI method)
Log Koc: 4.115 (MCI method)
Koc : 4.712E+004 L/kg (Kow method)
Log Koc: 4.673 (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 = 2.873 (BCF = 747 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8487 days (HL = 7.059 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.986 (BCF = 969)
Log BAF Arnot-Gobas method (upper trophic) = 4.195 (BAF = 1.566e+004)
log Kow used: 6.94 (estimated)
Volatilization from Water:
Henry LC: 0.0573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.605 hours
Half-Life from Model Lake : 148.1 hours (6.17 days)
Removal In Wastewater Treatment:
Total removal: 94.49 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 89.42 percent
Total to Air: 4.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.39 7.13 1000
Water 26.4 208 1000
Soil 66.8 416 1000
Sediment 4.45 1.87e+003 0
Persistence Time: 207 hr