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CAS Number: 93803-85-1
SMILES : CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C30 H60 O2
MOL WT : 452.81
------------------------------ 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) = 13.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.89E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.52E-007 (Modified Grain method)
Subcooled liquid VP: 1.59E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.12E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.765e-009
log Kow used: 13.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5281e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.68E-001 atm-m3/mole (3.73E+004 Pa-m3/mole)
Group Method: 1.51E+000 atm-m3/mole (1.53E+005 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: 7.738E-001 atm-m3/mole (7.841E+004 Pa-m3/mole)
VP: 4.89E-009 mm Hg (source: MPBPVP)
WS: 3.77E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.56 (KowWin est)
Log Kaw used: 1.177 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.383
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8146
Biowin2 (Non-Linear Model) : 0.9243
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6371 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6925 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8947
Biowin6 (MITI Non-Linear Model): 0.9306
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9354
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.12E-005 Pa (1.59E-007 mm Hg)
Log Koa (Koawin est ): 12.383
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.142
Octanol/air (Koa) model: 0.593
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.836
Mackay model : 0.919
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.3182 E-12 cm3/molecule-sec
Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.439 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.878 (Junge-Pankow, Mackay avg)
0.979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.941E+007 L/kg (MCI method)
Log Koc: 7.468 (MCI method)
Koc : 2.291E+008 L/kg (Kow method)
Log Koc: 8.360 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.910 (BCF = 8.127 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8915 days (HL = 77.89 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8966)
Log BAF Arnot-Gobas method (upper trophic) = 0.902 (BAF = 7.971)
log Kow used: 13.56 (estimated)
Volatilization from Water:
Henry LC: 1.51 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.172 hours
Half-Life from Model Lake : 202.1 hours (8.422 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 0.21 6.88 1000
Water 16.1 900 1000
Soil 83.6 1.8e+003 1000
Sediment 0.0156 8.1e+003 0
Persistence Time: 1.19e+003 hr