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CAS Number: 3121-70-8
SMILES : O=C(Oc(c(c(ccc1)cc2)c1)c2)CCC
CHEM : Butanoic acid, 1-naphthalenyl ester
MOL FOR: C14 H14 O2
MOL WT : 214.27
------------------------------ 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) = 3.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000113 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0151 (Modified Grain method)
Subcooled liquid VP: 0.000409 mm Hg (25 deg C, Mod-Grain method)
: 0.0545 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 23.24
log Kow used: 3.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1617 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-005 atm-m3/mole (1.13E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.371E-006 atm-m3/mole (1.389E-001 Pa-m3/mole)
VP: 0.000113 mm Hg (source: MPBPVP)
WS: 23.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.75 (KowWin est)
Log Kaw used: -3.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.089
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8197
Biowin2 (Non-Linear Model) : 0.9828
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8659 (weeks )
Biowin4 (Primary Survey Model) : 3.7676 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5752
Biowin6 (MITI Non-Linear Model): 0.6238
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3123
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): 0.0545 Pa (0.000409 mm Hg)
Log Koa (Koawin est ): 7.089
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.5E-005
Octanol/air (Koa) model: 3.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00198
Mackay model : 0.00438
Octanol/air (Koa) model: 0.000241
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.9491 E-12 cm3/molecule-sec
Half-Life = 0.447 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.359 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00318 (Junge-Pankow, Mackay avg)
0.000241 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2364 L/kg (MCI method)
Log Koc: 3.374 (MCI method)
Koc : 858.5 L/kg (Kow method)
Log Koc: 2.934 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.772E-001 L/mol-sec
Kb Half-Life at pH 8: 11.846 days
Kb Half-Life at pH 7: 118.463 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.140 (BCF = 138 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2607 days (HL = 0.5486 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.221 (BCF = 166.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.221 (BAF = 166.4)
log Kow used: 3.75 (estimated)
Volatilization from Water:
Henry LC: 1.12E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 78.01 hours (3.251 days)
Half-Life from Model Lake : 973.8 hours (40.58 days)
Removal In Wastewater Treatment:
Total removal: 20.52 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.78 percent
Total to Air: 0.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.978 10.7 1000
Water 23.6 360 1000
Soil 73.7 720 1000
Sediment 1.8 3.24e+003 0
Persistence Time: 469 hr