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CAS Num: 068527-82-2
SMILES : O(C(OCCCCCCCC)CCCCCCC)CCCCCCCC
CHEM : Octane, 1,1-bis(octyloxy)-
MOL FOR: C24 H50 O2
MOL WT : 370.67
------------------------------ 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) = 10.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 397.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.67E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000356 (Modified Grain method)
Subcooled liquid VP: 2.2E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00294 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.226e-005
log Kow used: 10.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4496e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-002 atm-m3/mole (1.97E+003 Pa-m3/mole)
Group Method: 4.99E-002 atm-m3/mole (5.06E+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: 1.062E-001 atm-m3/mole (1.076E+004 Pa-m3/mole)
VP: 2.67E-006 mm Hg (source: MPBPVP)
WS: 1.23E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.04 (KowWin est)
Log Kaw used: -0.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2017
Biowin2 (Non-Linear Model) : 0.0271
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2577 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1007 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5512
Biowin6 (MITI Non-Linear Model): 0.5397
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5164
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): 0.00293 Pa (2.2E-005 mm Hg)
Log Koa (Koawin est ): 10.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00102
Octanol/air (Koa) model: 0.0034
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0356
Mackay model : 0.0756
Octanol/air (Koa) model: 0.214
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.1088 E-12 cm3/molecule-sec
Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.417 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0556 (Junge-Pankow, Mackay avg)
0.214 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.575E+005 L/kg (MCI method)
Log Koc: 5.553 (MCI method)
Koc : 1.983E+006 L/kg (Kow method)
Log Koc: 6.297 (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 = 2.036 (BCF = 108.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6833 days (HL = 48.23 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.938 (BCF = 8.661)
Log BAF Arnot-Gobas method (upper trophic) = 3.998 (BAF = 9953)
log Kow used: 10.04 (estimated)
Volatilization from Water:
Henry LC: 0.0194 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.023 hours
Half-Life from Model Lake : 183.5 hours (7.646 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 0.774 4.83 1000
Water 27.4 208 1000
Soil 71.5 416 1000
Sediment 0.326 1.87e+003 0
Persistence Time: 280 hr