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CAS Num: 006938-45-0
SMILES : CCCCCC(=O)OCc1ccccc1
CHEM : BENZYL HEXANOATE
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00298 (Modified Grain method)
VP (Pa, 25 deg C) : 0.398 (Modified Grain method)
Subcooled liquid VP: 0.00429 mm Hg (25 deg C, Mod-Grain method)
: 0.572 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.26
log Kow used: 4.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1997 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.40E-005 atm-m3/mole (4.45E+000 Pa-m3/mole)
Group Method: 6.00E-006 atm-m3/mole (6.08E-001 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: 5.672E-005 atm-m3/mole (5.747E+000 Pa-m3/mole)
VP: 0.00298 mm Hg (source: MPBPVP)
WS: 14.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.05 (KowWin est)
Log Kaw used: -2.745 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.795
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0600
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2039 (weeks )
Biowin4 (Primary Survey Model) : 4.0530 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6256
Biowin6 (MITI Non-Linear Model): 0.7738
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4483
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): 0.572 Pa (0.00429 mm Hg)
Log Koa (Koawin est ): 6.795
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.24E-006
Octanol/air (Koa) model: 1.53E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000189
Mackay model : 0.000419
Octanol/air (Koa) model: 0.000122
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8378 E-12 cm3/molecule-sec
Half-Life = 0.987 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.843 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000304 (Junge-Pankow, Mackay avg)
0.000122 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1324 L/kg (MCI method)
Log Koc: 3.122 (MCI method)
Koc : 1258 L/kg (Kow method)
Log Koc: 3.100 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.098E-001 L/mol-sec
Kb Half-Life at pH 8: 38.228 days
Kb Half-Life at pH 7: 1.047 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.336 (BCF = 216.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2429 days (HL = 0.05717 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.391 (BCF = 24.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.391 (BAF = 24.58)
log Kow used: 4.05 (estimated)
Volatilization from Water:
Henry LC: 6E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 141.6 hours (5.901 days)
Half-Life from Model Lake : 1665 hours (69.39 days)
Removal In Wastewater Treatment:
Total removal: 32.58 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.02 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.79 23.7 1000
Water 24 360 1000
Soil 73.1 720 1000
Sediment 1.08 3.24e+003 0
Persistence Time: 474 hr