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CAS Number: 67923-85-7
SMILES : OC(CCCC(CC(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)C)(C)C
CHEM : 2-Octanol, 8,8-bis(isotridecyloxy)-2,6-dimethyl-
MOL FOR: C36 H74 O3
MOL WT : 554.99
------------------------------ 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) = 14.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 538.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-011 (Modified Grain method)
Subcooled liquid VP: 1.19E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.59E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.573e-010
log Kow used: 14.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5499e-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 : 2.13E-005 atm-m3/mole (2.15E+000 Pa-m3/mole)
Group Method: 6.74E-005 atm-m3/mole (6.83E+000 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: 9.625E-005 atm-m3/mole (9.753E+000 Pa-m3/mole)
VP: 1.13E-013 mm Hg (source: MPBPVP)
WS: 8.57E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.14 (KowWin est)
Log Kaw used: -3.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3953
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7433 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8741 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1178
Biowin6 (MITI Non-Linear Model): 0.0367
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6093
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): 1.59E-009 Pa (1.19E-011 mm Hg)
Log Koa (Koawin est ): 17.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E+003
Octanol/air (Koa) model: 3.89E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.7217 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.790 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.713E+007 L/kg (MCI method)
Log Koc: 7.234 (MCI method)
Koc : 1.425E+008 L/kg (Kow method)
Log Koc: 8.154 (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 = 0.625 (BCF = 4.214 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5724 days (HL = 373.6 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8959)
Log BAF Arnot-Gobas method (upper trophic) = 1.092 (BAF = 12.35)
log Kow used: 14.14 (estimated)
Volatilization from Water:
Henry LC: 2.13E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 67.16 hours (2.798 days)
Half-Life from Model Lake : 930.2 hours (38.76 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 0.029 3.58 1000
Water 5.92 4.32e+003 1000
Soil 94.1 8.64e+003 1000
Sediment 0.0019 3.89e+004 0
Persistence Time: 4.92e+003 hr