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CAS Number: 67923-86-8
SMILES : CC=C(C)CC=C(C)CC(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
CHEM : Isotridecane, 1,1'-[(3,6-dimethyl-2,6-octadienylidene)bis(oxy)]bis-
MOL FOR: C36 H70 O2
MOL WT : 534.96
------------------------------ 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) = 15.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.41E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.88E-008 (Modified Grain method)
Subcooled liquid VP: 2.24E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.98E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.604e-011
log Kow used: 15.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3496e-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 : 6.27E-001 atm-m3/mole (6.35E+004 Pa-m3/mole)
Group Method: 2.87E-001 atm-m3/mole (2.91E+004 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: 1.192E+001 atm-m3/mole (1.208E+006 Pa-m3/mole)
VP: 4.41E-010 mm Hg (source: MPBPVP)
WS: 2.6E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.47 (KowWin est)
Log Kaw used: 1.409 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.061
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2019
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9996 (months )
Biowin4 (Primary Survey Model) : 3.0564 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0740
Biowin6 (MITI Non-Linear Model): 0.0221
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3082
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): 2.99E-006 Pa (2.24E-008 mm Hg)
Log Koa (Koawin est ): 14.061
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1
Octanol/air (Koa) model: 28.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.973
Mackay model : 0.988
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 235.1319 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.546 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.98 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.631E+008 L/kg (MCI method)
Log Koc: 8.420 (MCI method)
Koc : 1.999E+009 L/kg (Kow method)
Log Koc: 9.301 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.6721 days (HL = 4700 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = 0.342 (BAF = 2.2)
log Kow used: 15.47 (estimated)
Volatilization from Water:
Henry LC: 0.627 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.362 hours
Half-Life from Model Lake : 219.7 hours (9.155 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 0.00725 0.247 1000
Water 13.9 1.44e+003 1000
Soil 86.1 2.88e+003 1000
Sediment 0.00199 1.3e+004 0
Persistence Time: 1.62e+003 hr