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CAS Number: 2380-22-5
SMILES : O=C(OC)CCCCCC(=O)CCCCCCCCCCC
CHEM : OCTADECANOIC ACID, 7-OXO-, METHYL ESTER
MOL FOR: C19 H36 O3
MOL WT : 312.50
------------------------------ 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) = 6.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 371.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.43E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000724 (Modified Grain method)
Subcooled liquid VP: 4.02E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00536 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05461
log Kow used: 6.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.047714 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.23E-006 atm-m3/mole (6.31E-001 Pa-m3/mole)
Group Method: 1.94E-006 atm-m3/mole (1.97E-001 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: 4.089E-005 atm-m3/mole (4.143E+000 Pa-m3/mole)
VP: 5.43E-006 mm Hg (source: MPBPVP)
WS: 0.0546 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.18 (KowWin est)
Log Kaw used: -3.594 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.774
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8882
Biowin2 (Non-Linear Model) : 0.9827
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9247 (weeks )
Biowin4 (Primary Survey Model) : 3.8727 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9860
Biowin6 (MITI Non-Linear Model): 0.9632
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5290
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): 0.00536 Pa (4.02E-005 mm Hg)
Log Koa (Koawin est ): 9.774
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00056
Octanol/air (Koa) model: 0.00146
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0198
Mackay model : 0.0429
Octanol/air (Koa) model: 0.105
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2913 E-12 cm3/molecule-sec
Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.075 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0313 (Junge-Pankow, Mackay avg)
0.105 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5659 L/kg (MCI method)
Log Koc: 3.753 (MCI method)
Koc : 2.975E+004 L/kg (Kow method)
Log Koc: 4.473 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.371 (BCF = 234.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4922 days (HL = 0.322 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.018 (BCF = 104.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.022 (BAF = 105.2)
log Kow used: 6.18 (estimated)
Volatilization from Water:
Henry LC: 1.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 535.3 hours (22.3 days)
Half-Life from Model Lake : 5988 hours (249.5 days)
Removal In Wastewater Treatment:
Total removal: 92.79 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.01 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 0.85 10.1 1000
Water 23.1 360 1000
Soil 72.3 720 1000
Sediment 3.72 3.24e+003 0
Persistence Time: 489 hr