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CAS Number: 93385-13-8
SMILES : CCCCCCCCCCC(CCCCCC)COCC(C)OCCOC(=O)C
CHEM :
MOL FOR: C25 H50 O4
MOL WT : 414.68
------------------------------ 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) = 8.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.79E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31E-005 (Modified Grain method)
Subcooled liquid VP: 1.65E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001322
log Kow used: 8.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00096249 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.95E-006 atm-m3/mole (7.04E-001 Pa-m3/mole)
Group Method: 5.11E-007 atm-m3/mole (5.18E-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: 4.041E-004 atm-m3/mole (4.094E+001 Pa-m3/mole)
VP: 9.79E-008 mm Hg (source: MPBPVP)
WS: 0.000132 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.52 (KowWin est)
Log Kaw used: -3.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.066
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2464
Biowin2 (Non-Linear Model) : 0.1222
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0023 (weeks )
Biowin4 (Primary Survey Model) : 3.9971 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6149
Biowin6 (MITI Non-Linear Model): 0.5976
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3242
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): 0.00022 Pa (1.65E-006 mm Hg)
Log Koa (Koawin est ): 12.066
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0136
Octanol/air (Koa) model: 0.286
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.33
Mackay model : 0.522
Octanol/air (Koa) model: 0.958
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.4882 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.902 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.426 (Junge-Pankow, Mackay avg)
0.958 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.087E+004 L/kg (MCI method)
Log Koc: 4.908 (MCI method)
Koc : 2.46E+005 L/kg (Kow method)
Log Koc: 5.391 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec
Kb Half-Life at pH 8: 30.478 days
Kb Half-Life at pH 7: 304.777 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.784 (BCF = 608.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3118 days (HL = 2.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.115 (BCF = 13.04)
Log BAF Arnot-Gobas method (upper trophic) = 2.028 (BAF = 106.6)
log Kow used: 8.52 (estimated)
Volatilization from Water:
Henry LC: 5.11E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2335 hours (97.3 days)
Half-Life from Model Lake : 2.565E+004 hours (1069 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.323 3.8 1000
Water 22.8 360 1000
Soil 73.8 720 1000
Sediment 3.09 3.24e+003 0
Persistence Time: 499 hr