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CAS Number: 61774-47-8
SMILES : CCCCCCCCCCCCC(CCCCCCCCC(=O)CCCCCCCCCCCC)O
CHEM :
MOL FOR: C34 H68 O2
MOL WT : 508.92
------------------------------ 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) = 13.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 552.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.2E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.26E-012 (Modified Grain method)
Subcooled liquid VP: 4.59E-012 mm Hg (25 deg C, Mod-Grain method)
: 6.12E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.618e-009
log Kow used: 13.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0892e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-005 atm-m3/mole (1.20E+000 Pa-m3/mole)
Group Method: 3.38E-005 atm-m3/mole (3.42E+000 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: 3.238E-006 atm-m3/mole (3.281E-001 Pa-m3/mole)
VP: 3.2E-014 mm Hg (source: MPBPVP)
WS: 6.62E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.45 (KowWin est)
Log Kaw used: -3.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.767
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8877
Biowin2 (Non-Linear Model) : 0.5335
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8087 (weeks )
Biowin4 (Primary Survey Model) : 3.7589 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9096
Biowin6 (MITI Non-Linear Model): 0.9238
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3962
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): 6.12E-010 Pa (4.59E-012 mm Hg)
Log Koa (Koawin est ): 16.767
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.9E+003
Octanol/air (Koa) model: 1.44E+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 = 57.6420 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.227 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.404E+007 L/kg (MCI method)
Log Koc: 7.381 (MCI method)
Koc : 1.409E+008 L/kg (Kow method)
Log Koc: 8.149 (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 = 0.963 (BCF = 9.186 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1431 days (HL = 139 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9004)
Log BAF Arnot-Gobas method (upper trophic) = 1.337 (BAF = 21.74)
log Kow used: 13.45 (estimated)
Volatilization from Water:
Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.38 hours (1.724 days)
Half-Life from Model Lake : 640.6 hours (26.69 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 0.333 4.45 1000
Water 22.6 360 1000
Soil 77 720 1000
Sediment 0.0114 3.24e+003 0
Persistence Time: 512 hr