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CAS Number: 506-50-3
SMILES : O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CHEM : MELLISIC ACID
MOL FOR: C30 H60 O2
MOL WT : 452.81
------------------------------ 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) = 13.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 521.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.29E-007 (Modified Grain method)
MP (exp database): 93.6 deg C
Subcooled liquid VP: 7.91E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-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): 5.409e-009
log Kow used: 13.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5281e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-003 atm-m3/mole (1.55E+002 Pa-m3/mole)
Group Method: 4.66E-003 atm-m3/mole (4.72E+002 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: 1.895E-001 atm-m3/mole (1.920E+004 Pa-m3/mole)
VP: 1.72E-009 mm Hg (source: MPBPVP)
WS: 5.41E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.84 (KowWin est)
Log Kaw used: -1.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.044
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7131
Biowin2 (Non-Linear Model) : 0.2820
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8615 (weeks )
Biowin4 (Primary Survey Model) : 3.8491 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9302
Biowin6 (MITI Non-Linear Model): 0.9330
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3533
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): 1.05E-006 Pa (7.91E-009 mm Hg)
Log Koa (Koawin est ): 15.044
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.84
Octanol/air (Koa) model: 272
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.4370 E-12 cm3/molecule-sec
Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.255 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.993 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.57E+007 L/kg (MCI method)
Log Koc: 7.196 (MCI method)
Koc : 6.472E+007 L/kg (Kow method)
Log Koc: 7.811 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8914 days (HL = 778.8 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.901)
Log BAF Arnot-Gobas method (upper trophic) = 1.567 (BAF = 36.94)
log Kow used: 13.84 (estimated)
Volatilization from Water:
Henry LC: 0.00466 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.439 hours
Half-Life from Model Lake : 205 hours (8.543 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 0.448 6.51 1000
Water 22.2 360 1000
Soil 77.3 720 1000
Sediment 0.00298 3.24e+003 0
Persistence Time: 522 hr