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CAS Number: 67762-53-2
SMILES : CCCCCCCOCC(COCCCCCCC)(COCCCCCCC)COCCCCCCC
CHEM : Carboxylic acids, C5-9, tetraesters with pentaerythritol
MOL FOR: C33 H68 O4
MOL WT : 528.91
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 11.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 521.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 208.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.83E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.77E-008 (Modified Grain method)
Subcooled liquid VP: 2.52E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.36E-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): 8.407e-008
log Kow used: 11.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.486e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.86E-006 atm-m3/mole (3.91E-001 Pa-m3/mole)
Group Method: 3.01E-008 atm-m3/mole (3.05E-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: 2.343E-003 atm-m3/mole (2.374E+002 Pa-m3/mole)
VP: 2.83E-010 mm Hg (source: MPBPVP)
WS: 8.41E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.41 (KowWin est)
Log Kaw used: -3.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6439
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9769 (weeks )
Biowin4 (Primary Survey Model) : 3.9685 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5974
Biowin6 (MITI Non-Linear Model): 0.3387
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3886
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.36E-006 Pa (2.52E-008 mm Hg)
Log Koa (Koawin est ): 15.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.893
Octanol/air (Koa) model: 400
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.97
Mackay model : 0.986
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.3669 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.360 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.978 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.201E+006 L/kg (MCI method)
Log Koc: 6.623 (MCI method)
Koc : 7.48E+006 L/kg (Kow method)
Log Koc: 6.874 (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 = 1.367 (BCF = 23.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0627 days (HL = 115.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.203 (BCF = 1.597)
Log BAF Arnot-Gobas method (upper trophic) = 3.254 (BAF = 1794)
log Kow used: 11.41 (estimated)
Volatilization from Water:
Henry LC: 3.01E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.474E+004 hours (1864 days)
Half-Life from Model Lake : 4.882E+005 hours (2.034E+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 0.227 2.72 1000
Water 23.2 360 1000
Soil 76.4 720 1000
Sediment 0.224 3.24e+003 0
Persistence Time: 496 hr