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CAS Number: 637-55-8
SMILES : O=C(Oc(cccc1)c1)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, phenyl ester
MOL FOR: C24 H40 O2
MOL WT : 360.59
------------------------------ 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) = 9.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.4E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000186 (Modified Grain method)
MP (exp database): 52 deg C
Subcooled liquid VP: 2.48E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00033 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.569e-005
log Kow used: 9.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7747e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.03E-003 atm-m3/mole (6.11E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.454E-002 atm-m3/mole (1.473E+003 Pa-m3/mole)
VP: 1.4E-006 mm Hg (source: MPBPVP)
WS: 4.57E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.45 (KowWin est)
Log Kaw used: -0.608 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.058
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9866
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8629 (weeks )
Biowin4 (Primary Survey Model) : 3.8304 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8153
Biowin6 (MITI Non-Linear Model): 0.8864
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7675
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): 0.000331 Pa (2.48E-006 mm Hg)
Log Koa (Koawin est ): 10.058
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00907
Octanol/air (Koa) model: 0.00281
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.247
Mackay model : 0.421
Octanol/air (Koa) model: 0.183
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.4659 E-12 cm3/molecule-sec
Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.470 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.334 (Junge-Pankow, Mackay avg)
0.183 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.747E+005 L/kg (MCI method)
Log Koc: 5.989 (MCI method)
Koc : 1.221E+006 L/kg (Kow method)
Log Koc: 6.087 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.078E-001 L/mol-sec
Kb Half-Life at pH 8: 26.060 days
Kb Half-Life at pH 7: 260.605 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.328 (BCF = 212.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6485 days (HL = 4.452 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.604 (BCF = 4.016)
Log BAF Arnot-Gobas method (upper trophic) = 2.072 (BAF = 118.1)
log Kow used: 9.45 (estimated)
Volatilization from Water:
Henry LC: 0.00603 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.122 hours
Half-Life from Model Lake : 182.4 hours (7.599 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.918 10.9 1000
Water 22.8 360 1000
Soil 71.7 720 1000
Sediment 4.58 3.24e+003 0
Persistence Time: 490 hr