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CAS Number: 25346-18-3
SMILES : CC(=O)OCC(CC(=O)CCCCCCCCCCCC=C)O
CHEM :
MOL FOR: C19 H34 O4
MOL WT : 326.48
------------------------------ 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) = 4.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45E-006 (Modified Grain method)
Subcooled liquid VP: 1.46E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.95E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.933
log Kow used: 4.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0999 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-010 atm-m3/mole (1.72E-005 Pa-m3/mole)
Group Method: 1.12E-011 atm-m3/mole (1.13E-006 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: 1.191E-009 atm-m3/mole (1.206E-004 Pa-m3/mole)
VP: 1.09E-008 mm Hg (source: MPBPVP)
WS: 3.93 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.51 (KowWin est)
Log Kaw used: -8.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.668
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9319
Biowin2 (Non-Linear Model) : 0.9576
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7554 (weeks )
Biowin4 (Primary Survey Model) : 3.7129 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9742
Biowin6 (MITI Non-Linear Model): 0.9513
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6207
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): 1.95E-005 Pa (1.46E-007 mm Hg)
Log Koa (Koawin est ): 12.668
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.154
Octanol/air (Koa) model: 1.14
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.848
Mackay model : 0.925
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.5487 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.613 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.886 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 417.2 L/kg (MCI method)
Log Koc: 2.620 (MCI method)
Koc : 1375 L/kg (Kow method)
Log Koc: 3.138 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec
Kb Half-Life at pH 8: 121.782 days
Kb Half-Life at pH 7: 3.334 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.266 (BCF = 18.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3266 days (HL = 0.04714 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.317 (BCF = 20.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.317 (BAF = 20.74)
log Kow used: 4.51 (estimated)
Volatilization from Water:
Henry LC: 1.12E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.445E+007 hours (3.936E+006 days)
Half-Life from Model Lake : 1.03E+009 hours (4.293E+007 days)
Removal In Wastewater Treatment:
Total removal: 56.55 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.03 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 0.00146 2.83 1000
Water 16.9 360 1000
Soil 82.8 720 1000
Sediment 0.286 3.24e+003 0
Persistence Time: 772 hr