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CAS Number: 108347-89-3
SMILES : CCCCCCCCCCC(COC(=O)c1ccccc1)CCCCCCCC
CHEM : 1-Dodecanol, 2-octyl-, benzoate
MOL FOR: C27 H46 O2
MOL WT : 402.67
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 11.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.69E-006 (Modified Grain method)
Subcooled liquid VP: 5.1E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.8E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.006e-006
log Kow used: 11.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0841e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.56E-003 atm-m3/mole (7.66E+002 Pa-m3/mole)
Group Method: 1.47E-002 atm-m3/mole (1.49E+003 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: 1.059E-002 atm-m3/mole (1.073E+003 Pa-m3/mole)
VP: 2.01E-008 mm Hg (source: MPBPVP)
WS: 1.01E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.09 (KowWin est)
Log Kaw used: -0.510 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.600
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0750
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0682 (weeks )
Biowin4 (Primary Survey Model) : 4.0388 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6893
Biowin6 (MITI Non-Linear Model): 0.7665
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2303
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): 6.8E-005 Pa (5.1E-007 mm Hg)
Log Koa (Koawin est ): 11.600
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0441
Octanol/air (Koa) model: 0.0977
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.614
Mackay model : 0.779
Octanol/air (Koa) model: 0.887
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.4934 E-12 cm3/molecule-sec
Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.505 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.697 (Junge-Pankow, Mackay avg)
0.887 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.547E+006 L/kg (MCI method)
Log Koc: 6.744 (MCI method)
Koc : 9.856E+006 L/kg (Kow method)
Log Koc: 6.994 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec
Kb Half-Life at pH 8: 1.067 years
Kb Half-Life at pH 7: 10.671 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.526 (BCF = 33.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1563 days (HL = 14.33 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.049 (BCF = 1.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.797 (BAF = 62.6)
log Kow used: 11.09 (estimated)
Volatilization from Water:
Henry LC: 0.0147 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.128 hours
Half-Life from Model Lake : 191.5 hours (7.978 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 0.593 9.01 1000
Water 22 360 1000
Soil 76.8 720 1000
Sediment 0.585 3.24e+003 0
Persistence Time: 526 hr