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CAS Number: 6297-03-6
SMILES : CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC
CHEM : 1,1'-OXYBISOCTADECANE
MOL FOR: C36 H74 O1
MOL WT : 522.99
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 16.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 532.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.9E-008 (Modified Grain method)
Subcooled liquid VP: 1.42E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.89E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.457e-012
log Kow used: 16.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2299e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E+001 atm-m3/mole (1.33E+006 Pa-m3/mole)
Group Method: 5.73E+001 atm-m3/mole (5.81E+006 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: 4.005E+001 atm-m3/mole (4.058E+006 Pa-m3/mole)
VP: 1.43E-010 mm Hg (source: MPBPVP)
WS: 2.46E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.76 (KowWin est)
Log Kaw used: 2.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.028
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3681
Biowin2 (Non-Linear Model) : 0.0154
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6314 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6216 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8387
Biowin6 (MITI Non-Linear Model): 0.8768
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6679
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): 1.89E-006 Pa (1.42E-008 mm Hg)
Log Koa (Koawin est ): 14.028
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58
Octanol/air (Koa) model: 26.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.2549 E-12 cm3/molecule-sec
Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.998 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.126E+009 L/kg (MCI method)
Log Koc: 9.328 (MCI method)
Koc : 1.273E+010 L/kg (Kow method)
Log Koc: 10.105 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.6318 days (HL = 4283 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.9592)
log Kow used: 16.76 (estimated)
Volatilization from Water:
Henry LC: 57.3 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.334 hours
Half-Life from Model Lake : 217.2 hours (9.051 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.137 4 1000
Water 16.5 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.000729 8.1e+003 0
Persistence Time: 1.16e+003 hr