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CAS Number: 9004-98-2
SMILES : CCCCCCCCC=CCCCCCCCCOCCOCCOCCOCCOCCO
CHEM : Poly(oxy-1,2-ethanediyl), -9-octadecenyl- -hydroxy-, (Z)-
MOL FOR: C28 H56 O6
MOL WT : 488.76
------------------------------ 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) = 6.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 534.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86E-011 (Modified Grain method)
Subcooled liquid VP: 1.62E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.16E-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): 0.01594
log Kow used: 6.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.27326 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.65E-013 atm-m3/mole (2.69E-008 Pa-m3/mole)
Group Method: 1.44E-017 atm-m3/mole (1.46E-012 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: 5.608E-012 atm-m3/mole (5.682E-007 Pa-m3/mole)
VP: 1.39E-013 mm Hg (source: MPBPVP)
WS: 0.0159 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.13 (KowWin est)
Log Kaw used: -10.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.095
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9548
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5340 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4924 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6748
Biowin6 (MITI Non-Linear Model): 0.4251
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2120
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): 2.16E-009 Pa (1.62E-011 mm Hg)
Log Koa (Koawin est ): 17.095
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39E+003
Octanol/air (Koa) model: 3.05E+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 = 152.4040 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 160.0040 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.842 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.802 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 5512 L/kg (MCI method)
Log Koc: 3.741 (MCI method)
Koc : 2827 L/kg (Kow method)
Log Koc: 3.451 (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 = 2.337 (BCF = 217.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0670 days (HL = 1.167 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.581 (BCF = 381.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.620 (BAF = 417)
log Kow used: 6.13 (estimated)
Volatilization from Water:
Henry LC: 1.44E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.989E+013 hours (3.745E+012 days)
Half-Life from Model Lake : 9.806E+014 hours (4.086E+013 days)
Removal In Wastewater Treatment:
Total removal: 92.64 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.86 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 8.14e-006 0.938 1000
Water 10.8 900 1000
Soil 86 1.8e+003 1000
Sediment 3.22 8.1e+003 0
Persistence Time: 1.9e+003 hr