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CAS Number: 57568-20-4
SMILES : CCCCCCCCCCC(CCCCCCCC)COC(=O)C(C)O
CHEM :
MOL FOR: C23 H46 O3
MOL WT : 370.62
------------------------------ 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) = 8.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4E-007 (Modified Grain method)
Subcooled liquid VP: 4.42E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.89E-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): 0.0007025
log Kow used: 8.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00069977 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.91E-003 atm-m3/mole (8.01E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.083E-006 atm-m3/mole (2.110E-001 Pa-m3/mole)
VP: 3E-009 mm Hg (source: MPBPVP)
WS: 0.000703 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.58 (KowWin est)
Log Kaw used: -0.490 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1209
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2770 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2096 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8544
Biowin6 (MITI Non-Linear Model): 0.9196
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3767
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): 5.89E-006 Pa (4.42E-008 mm Hg)
Log Koa (Koawin est ): 9.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.509
Octanol/air (Koa) model: 0.000288
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.948
Mackay model : 0.976
Octanol/air (Koa) model: 0.0226
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.2753 E-12 cm3/molecule-sec
Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.239 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.962 (Junge-Pankow, Mackay avg)
0.0226 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.63E+004 L/kg (MCI method)
Log Koc: 4.560 (MCI method)
Koc : 1.563E+005 L/kg (Kow method)
Log Koc: 5.194 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.091E-001 L/mol-sec
Kb Half-Life at pH 8: 13.170 days
Kb Half-Life at pH 7: 131.699 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.752 (BCF = 564.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1607 days (HL = 1.448 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.919 (BCF = 8.291)
Log BAF Arnot-Gobas method (upper trophic) = 1.578 (BAF = 37.85)
log Kow used: 8.58 (estimated)
Volatilization from Water:
Henry LC: 0.00791 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.107 hours
Half-Life from Model Lake : 184.4 hours (7.684 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.906 8.48 1000
Water 23.8 208 1000
Soil 74.5 416 1000
Sediment 0.796 1.87e+003 0
Persistence Time: 322 hr