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CAS Number: 14971-14-3
SMILES : Oc1c(C(=O)OCCCCCCCCCCCCCCCCCC)cccc1
CHEM :
MOL FOR: C25 H42 O3
MOL WT : 390.61
------------------------------ 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) = 10.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.93E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.9E-008 (Modified Grain method)
Subcooled liquid VP: 2.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.55E-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): 5.9e-006
log Kow used: 10.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1021e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-004 atm-m3/mole (5.69E+001 Pa-m3/mole)
Group Method: 7.56E-007 atm-m3/mole (7.66E-002 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: 5.166E-005 atm-m3/mole (5.234E+000 Pa-m3/mole)
VP: 5.93E-010 mm Hg (source: MPBPVP)
WS: 5.9E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.95 (KowWin est)
Log Kaw used: -1.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.589
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9600
Biowin2 (Non-Linear Model) : 0.9865
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8309 (weeks )
Biowin4 (Primary Survey Model) : 3.8219 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8314
Biowin6 (MITI Non-Linear Model): 0.8792
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7515
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): 3.55E-006 Pa (2.66E-008 mm Hg)
Log Koa (Koawin est ): 12.589
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.846
Octanol/air (Koa) model: 0.953
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.968
Mackay model : 0.985
Octanol/air (Koa) model: 0.987
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.2635 E-12 cm3/molecule-sec
Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.977 (Junge-Pankow, Mackay avg)
0.987 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.376E+006 L/kg (MCI method)
Log Koc: 6.376 (MCI method)
Koc : 1.211E+007 L/kg (Kow method)
Log Koc: 7.083 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec
Kb Half-Life at pH 8: 1.539 years
Kb Half-Life at pH 7: 15.388 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.591 (BCF = 38.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9223 days (HL = 8.362 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.031 (BCF = 1.075)
Log BAF Arnot-Gobas method (upper trophic) = 1.336 (BAF = 21.68)
log Kow used: 10.95 (estimated)
Volatilization from Water:
Henry LC: 0.000562 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.076 hours
Half-Life from Model Lake : 210.2 hours (8.758 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 0.464 7.28 1000
Water 21.7 360 1000
Soil 77.4 720 1000
Sediment 0.342 3.24e+003 0
Persistence Time: 535 hr