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CAS Number: 111-09-1
SMILES : CCCCCCCCCCCCCCCCCC(=O)OCCOC
CHEM :
MOL FOR: C21 H42 O3
MOL WT : 342.57
------------------------------ 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) = 7.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 384.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.63E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000351 (Modified Grain method)
Subcooled liquid VP: 2E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00267 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001102
log Kow used: 7.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0021155 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-004 atm-m3/mole (2.57E+001 Pa-m3/mole)
Group Method: 6.29E-005 atm-m3/mole (6.37E+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: 1.076E-003 atm-m3/mole (1.090E+002 Pa-m3/mole)
VP: 2.63E-006 mm Hg (source: MPBPVP)
WS: 0.0011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.96 (KowWin est)
Log Kaw used: -1.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5197
Biowin2 (Non-Linear Model) : 0.6543
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8720 (weeks )
Biowin4 (Primary Survey Model) : 3.8418 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9285
Biowin6 (MITI Non-Linear Model): 0.9396
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7416
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): 0.00267 Pa (2E-005 mm Hg)
Log Koa (Koawin est ): 9.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00113
Octanol/air (Koa) model: 0.00216
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.039
Mackay model : 0.0826
Octanol/air (Koa) model: 0.147
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.1304 E-12 cm3/molecule-sec
Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.123 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0608 (Junge-Pankow, Mackay avg)
0.147 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.862E+004 L/kg (MCI method)
Log Koc: 4.587 (MCI method)
Koc : 1.485E+005 L/kg (Kow method)
Log Koc: 5.172 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.059 (BCF = 1145 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2057 days (HL = 1.606 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.534 (BCF = 34.21)
Log BAF Arnot-Gobas method (upper trophic) = 2.201 (BAF = 158.8)
log Kow used: 7.96 (estimated)
Volatilization from Water:
Henry LC: 6.29E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.12 hours
Half-Life from Model Lake : 363.7 hours (15.16 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.738 8.25 1000
Water 22.5 360 1000
Soil 72.1 720 1000
Sediment 4.6 3.24e+003 0
Persistence Time: 486 hr