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CAS Number: 68131-40-8
SMILES : CCCCCCCCCC(OCCOCCOCCOCCOCCO)C
CHEM : Alcohols, C11-15-secondary, ethoxylated
MOL FOR: C21 H44 O6
MOL WT : 392.58
------------------------------ 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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 166.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.48E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.64E-008 (Modified Grain method)
Subcooled liquid VP: 1E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.34E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 41.92
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 954.91 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.15E-014 atm-m3/mole (4.20E-009 Pa-m3/mole)
Group Method: 8.10E-018 atm-m3/mole (8.21E-013 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: 4.288E-012 atm-m3/mole (4.345E-007 Pa-m3/mole)
VP: 3.48E-010 mm Hg (source: MPBPVP)
WS: 41.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -11.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.600
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9090
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7466 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6312 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5523
Biowin6 (MITI Non-Linear Model): 0.3387
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4923
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): 1.33E-006 Pa (1E-008 mm Hg)
Log Koa (Koawin est ): 14.600
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25
Octanol/air (Koa) model: 97.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.988
Mackay model : 0.994
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.1616 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.378 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.991 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.68 L/kg (MCI method)
Log Koc: 1.861 (MCI method)
Koc : 42.27 L/kg (Kow method)
Log Koc: 1.626 (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 = 1.536 (BCF = 34.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0126 days (HL = 0.09714 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.399 (BCF = 25.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.399 (BAF = 25.08)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 8.1E-018 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.432E+014 hours (5.967E+012 days)
Half-Life from Model Lake : 1.562E+015 hours (6.51E+013 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.37 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 7.43e-009 2.76 1000
Water 19 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.102 8.1e+003 0
Persistence Time: 1.54e+003 hr