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CAS Number: 24938-91-8
SMILES : CCCCCCCCCCCCCOCCOCCOCCOCCOCCO
CHEM : Poly(oxy-1,2-ethanediyl), -tridecyl- -hydroxy-
MOL FOR: C23 H48 O6
MOL WT : 420.64
------------------------------ 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) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 472.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.73E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.64E-009 (Modified Grain method)
Subcooled liquid VP: 1.24E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.65E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.52
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 51.482 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.31E-014 atm-m3/mole (7.41E-009 Pa-m3/mole)
Group Method: 9.74E-018 atm-m3/mole (9.87E-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: 4.293E-012 atm-m3/mole (4.349E-007 Pa-m3/mole)
VP: 2.73E-011 mm Hg (source: MPBPVP)
WS: 3.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -11.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9223
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6846 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5907 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7168
Biowin6 (MITI Non-Linear Model): 0.5791
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1429
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): 1.65E-007 Pa (1.24E-009 mm Hg)
Log Koa (Koawin est ): 15.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 18.1
Octanol/air (Koa) model: 638
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.2933 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.391 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 274.2 L/kg (MCI method)
Log Koc: 2.438 (MCI method)
Koc : 163.1 L/kg (Kow method)
Log Koc: 2.212 (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 = 2.233 (BCF = 171 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7172 days (HL = 0.1918 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.872 (BCF = 74.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.872 (BAF = 74.42)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 9.74E-018 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.233E+014 hours (5.137E+012 days)
Half-Life from Model Lake : 1.345E+015 hours (5.604E+013 days)
Removal In Wastewater Treatment:
Total removal: 25.31 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.02 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 6.76e-008 2.78 1000
Water 13.6 900 1000
Soil 86.2 1.8e+003 1000
Sediment 0.212 8.1e+003 0
Persistence Time: 1.74e+003 hr