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CAS Number: 69247-83-2
SMILES : CCC(CCCC)C(=O)OCCCCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C26 H52 O2
MOL WT : 396.70
------------------------------ 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) = 11.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 416.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.32E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.42E-005 (Modified Grain method)
Subcooled liquid VP: 3.34E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000446 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.647e-007
log Kow used: 11.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.5499e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-001 atm-m3/mole (1.20E+004 Pa-m3/mole)
Group Method: 5.87E-001 atm-m3/mole (5.95E+004 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: 3.729E-001 atm-m3/mole (3.779E+004 Pa-m3/mole)
VP: 3.32E-007 mm Hg (source: MPBPVP)
WS: 4.65E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.52 (KowWin est)
Log Kaw used: 0.687 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.833
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8413
Biowin2 (Non-Linear Model) : 0.9644
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7611 (weeks )
Biowin4 (Primary Survey Model) : 3.7734 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7149
Biowin6 (MITI Non-Linear Model): 0.8261
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5340
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): 0.000445 Pa (3.34E-006 mm Hg)
Log Koa (Koawin est ): 10.833
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00674
Octanol/air (Koa) model: 0.0167
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.196
Mackay model : 0.35
Octanol/air (Koa) model: 0.572
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.7097 E-12 cm3/molecule-sec
Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.180 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.273 (Junge-Pankow, Mackay avg)
0.572 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.507E+006 L/kg (MCI method)
Log Koc: 6.399 (MCI method)
Koc : 1.704E+007 L/kg (Kow method)
Log Koc: 7.232 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.196E-004 L/mol-sec
Kb Half-Life at pH 8: 35.448 years
Kb Half-Life at pH 7: 354.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.312 (BCF = 20.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3178 days (HL = 20.79 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.005 (BCF = 1.012)
Log BAF Arnot-Gobas method (upper trophic) = 1.753 (BAF = 56.63)
log Kow used: 11.52 (estimated)
Volatilization from Water:
Henry LC: 0.587 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.034 hours
Half-Life from Model Lake : 189.2 hours (7.883 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 0.741 8.36 1000
Water 24.3 360 1000
Soil 74.8 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 472 hr