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CAS Number: 23511-73-1
SMILES : CCCCCCCC(=O)OCCOc1ccccc1
CHEM :
MOL FOR: C16 H24 O3
MOL WT : 264.37
------------------------------ 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) = 5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.64E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00752 (Modified Grain method)
Subcooled liquid VP: 0.00022 mm Hg (25 deg C, Mod-Grain method)
: 0.0293 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9529
log Kow used: 5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.40593 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.51E-006 atm-m3/mole (5.59E-001 Pa-m3/mole)
Group Method: 1.73E-005 atm-m3/mole (1.75E+000 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: 2.059E-005 atm-m3/mole (2.086E+000 Pa-m3/mole)
VP: 5.64E-005 mm Hg (source: MPBPVP)
WS: 0.953 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.05 (KowWin est)
Log Kaw used: -3.647 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.697
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1643
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0174 (weeks )
Biowin4 (Primary Survey Model) : 4.0464 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9014
Biowin6 (MITI Non-Linear Model): 0.9381
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7376
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): 0.0293 Pa (0.00022 mm Hg)
Log Koa (Koawin est ): 8.697
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000102
Octanol/air (Koa) model: 0.000122
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00368
Mackay model : 0.00812
Octanol/air (Koa) model: 0.00968
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.6744 E-12 cm3/molecule-sec
Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.407 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0059 (Junge-Pankow, Mackay avg)
0.00968 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3057 L/kg (MCI method)
Log Koc: 3.485 (MCI method)
Koc : 5114 L/kg (Kow method)
Log Koc: 3.709 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.365E-001 L/mol-sec
Kb Half-Life at pH 8: 58.774 days
Kb Half-Life at pH 7: 1.609 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.626 (BCF = 42.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7185 days (HL = 0.1912 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.903 (BCF = 80)
Log BAF Arnot-Gobas method (upper trophic) = 1.903 (BAF = 80.01)
log Kow used: 5.05 (estimated)
Volatilization from Water:
Henry LC: 1.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 56.69 hours (2.362 days)
Half-Life from Model Lake : 754.7 hours (31.45 days)
Removal In Wastewater Treatment:
Total removal: 79.29 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.45 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.67 6.81 1000
Water 23.1 360 1000
Soil 74 720 1000
Sediment 2.23 3.24e+003 0
Persistence Time: 467 hr