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CAS Number: 71607-26-6
SMILES : CCCCCCOC(=O)c1ccc(cc1)OC
CHEM : hexyl 4-methoxybenzoate
MOL FOR: C14 H20 O3
MOL WT : 236.31
------------------------------ 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) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 314.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000301 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0402 (Modified Grain method)
Subcooled liquid VP: 0.000878 mm Hg (25 deg C, Mod-Grain method)
: 0.117 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.269
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8919 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.47E-006 atm-m3/mole (8.58E-001 Pa-m3/mole)
Group Method: 7.92E-005 atm-m3/mole (8.02E+000 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: 1.776E-005 atm-m3/mole (1.800E+000 Pa-m3/mole)
VP: 0.000301 mm Hg (source: MPBPVP)
WS: 5.27 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.36 (KowWin est)
Log Kaw used: -3.461 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.821
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0496
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0574 (weeks )
Biowin4 (Primary Survey Model) : 4.0819 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8288
Biowin6 (MITI Non-Linear Model): 0.8947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4573
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): 0.117 Pa (0.000878 mm Hg)
Log Koa (Koawin est ): 7.821
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56E-005
Octanol/air (Koa) model: 1.63E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000925
Mackay model : 0.00205
Octanol/air (Koa) model: 0.0013
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.1745 E-12 cm3/molecule-sec
Half-Life = 0.705 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.458 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00149 (Junge-Pankow, Mackay avg)
0.0013 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 865.4 L/kg (MCI method)
Log Koc: 2.937 (MCI method)
Koc : 2124 L/kg (Kow method)
Log Koc: 3.327 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.363E-002 L/mol-sec
Kb Half-Life at pH 8: 238.552 days
Kb Half-Life at pH 7: 6.531 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.547 (BCF = 352.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3485 days (HL = 0.4482 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.247 (BCF = 176.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.247 (BAF = 176.5)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 7.92E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.93 hours
Half-Life from Model Lake : 270 hours (11.25 days)
Removal In Wastewater Treatment:
Total removal: 49.91 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 47.48 percent
Total to Air: 1.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.75 16.9 1000
Water 21.7 360 1000
Soil 75.9 720 1000
Sediment 0.675 3.24e+003 0
Persistence Time: 443 hr