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CAS Number: 68458-88-8
SMILES : C12(C)C(C3C(C4(C)C(=CC3)CC(OC(C)COCC(C)OCCOCCOCCO)CC4)CC1)CCC2C(C)CCC
C(C)C
CHEM : Lanolin, ethoxylated propoxylated
MOL FOR: C39 H70 O6
MOL WT : 634.99
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 622.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 269.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.05E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 8.07E-015 (Modified Grain method)
Subcooled liquid VP: 2.95E-014 mm Hg (25 deg C, Mod-Grain method)
: 3.94E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.032e-005
log Kow used: 8.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.014121 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.67E-013 atm-m3/mole (2.71E-008 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.667E-012 atm-m3/mole (1.689E-007 Pa-m3/mole)
VP: 6.05E-017 mm Hg (source: MPBPVP)
WS: 3.03E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.20 (KowWin est)
Log Kaw used: -10.962 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.162
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.5007
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4883 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7055 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3032
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7568
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): 3.93E-012 Pa (2.95E-014 mm Hg)
Log Koa (Koawin est ): 19.162
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.63E+005
Octanol/air (Koa) model: 3.56E+006
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 = 219.4618 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.585 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 1.49E+006 L/kg (MCI method)
Log Koc: 6.173 (MCI method)
Koc : 3.948E+004 L/kg (Kow method)
Log Koc: 4.596 (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 v3.01):
Log BCF from regression-based method = 2.939 (BCF = 868.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6620 days (HL = 45.92 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.665 (BCF = 462.7)
Log BAF Arnot-Gobas method (upper trophic) = 5.655 (BAF = 4.518e+005)
log Kow used: 8.20 (estimated)
Volatilization from Water:
Henry LC: 2.67E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.526E+009 hours (2.302E+008 days)
Half-Life from Model Lake : 6.028E+010 hours (2.512E+009 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.00531 0.89 1000
Water 2.41 4.32e+003 1000
Soil 55.9 8.64e+003 1000
Sediment 41.7 3.89e+004 0
Persistence Time: 7.67e+003 hr