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CAS Number: 84605-14-1
SMILES : O=C(OCCOCCOCCOCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CHEM :
MOL FOR: C36 H72 O5
MOL WT : 584.97
------------------------------ 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) = 12.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 582.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 247.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.15E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.09E-010 (Modified Grain method)
Subcooled liquid VP: 2.12E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.82E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.318e-009
log Kow used: 12.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8497e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-006 atm-m3/mole (1.40E-001 Pa-m3/mole)
Group Method: 1.23E-008 atm-m3/mole (1.24E-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: 2.706E-004 atm-m3/mole (2.742E+001 Pa-m3/mole)
VP: 8.15E-013 mm Hg (source: MPBPVP)
WS: 2.32E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.81 (KowWin est)
Log Kaw used: -4.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.059
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1820
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6173 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7416 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9515
Biowin6 (MITI Non-Linear Model): 0.8782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2992
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): 2.83E-008 Pa (2.12E-010 mm Hg)
Log Koa (Koawin est ): 17.059
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 106
Octanol/air (Koa) model: 2.81E+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 = 81.9812 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.566 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 : 1.882E+007 L/kg (MCI method)
Log Koc: 7.275 (MCI method)
Koc : 4.713E+007 L/kg (Kow method)
Log Koc: 7.673 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.277 (BCF = 18.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4494 days (HL = 28.15 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9011)
Log BAF Arnot-Gobas method (upper trophic) = 0.820 (BAF = 6.607)
log Kow used: 12.81 (estimated)
Volatilization from Water:
Henry LC: 1.23E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.151E+005 hours (4797 days)
Half-Life from Model Lake : 1.256E+006 hours (5.234E+004 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 0.111 3.13 1000
Water 16.6 900 1000
Soil 83.2 1.8e+003 1000
Sediment 0.0578 8.1e+003 0
Persistence Time: 1.15e+003 hr