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CAS Number: 24607-06-5
SMILES : CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)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) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 418.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.48E-007 (Modified Grain method)
Subcooled liquid VP: 2.12E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.83E-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): 0.6972
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1294 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-009 atm-m3/mole (2.74E-004 Pa-m3/mole)
Group Method: 2.62E-013 atm-m3/mole (2.66E-008 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: 6.839E-010 atm-m3/mole (6.930E-005 Pa-m3/mole)
VP: 1.11E-009 mm Hg (source: MPBPVP)
WS: 0.697 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (KowWin est)
Log Kaw used: -6.957 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0838
Biowin2 (Non-Linear Model) : 0.9909
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9378 (weeks )
Biowin4 (Primary Survey Model) : 3.8646 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9483
Biowin6 (MITI Non-Linear Model): 0.9507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2001
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): 2.83E-006 Pa (2.12E-008 mm Hg)
Log Koa (Koawin est ): 11.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06
Octanol/air (Koa) model: 0.137
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.975
Mackay model : 0.988
Octanol/air (Koa) model: 0.916
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.3978 E-12 cm3/molecule-sec
Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.766 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.981 (Junge-Pankow, Mackay avg)
0.916 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 270 L/kg (MCI method)
Log Koc: 2.431 (MCI method)
Koc : 485.4 L/kg (Kow method)
Log Koc: 2.686 (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 = 1.452 (BCF = 28.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6090 days (HL = 0.0246 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.56)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 2.7E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.918E+005 hours (1.633E+004 days)
Half-Life from Model Lake : 4.274E+006 hours (1.781E+005 days)
Removal In Wastewater Treatment:
Total removal: 69.95 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 69.33 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 0.337 5.53 1000
Water 22.7 360 1000
Soil 76.7 720 1000
Sediment 0.271 3.24e+003 0
Persistence Time: 538 hr