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CAS Num: 057943-67-6
SMILES : CCCCCCCCC(=O)OCCc1ccccc1
CHEM : Nonanoic acid, 2-phenylethyl ester
MOL FOR: C17 H26 O2
MOL WT : 262.40
------------------------------ 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) = 6.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 340.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.6E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00879 (Modified Grain method)
Subcooled liquid VP: 0.000225 mm Hg (25 deg C, Mod-Grain method)
: 0.0301 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1487
log Kow used: 6.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.074166 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-004 atm-m3/mole (1.38E+001 Pa-m3/mole)
Group Method: 3.70E-005 atm-m3/mole (3.75E+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: 1.532E-004 atm-m3/mole (1.553E+001 Pa-m3/mole)
VP: 6.6E-005 mm Hg (source: MPBPVP)
WS: 0.149 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.01 (KowWin est)
Log Kaw used: -2.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.262
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0880
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0050 (weeks )
Biowin4 (Primary Survey Model) : 3.9036 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6564
Biowin6 (MITI Non-Linear Model): 0.7906
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4378
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): 0.03 Pa (0.000225 mm Hg)
Log Koa (Koawin est ): 8.262
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0001
Octanol/air (Koa) model: 4.49E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0036
Mackay model : 0.00794
Octanol/air (Koa) model: 0.00358
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.5695 E-12 cm3/molecule-sec
Half-Life = 0.646 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.746 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00577 (Junge-Pankow, Mackay avg)
0.00358 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.46E+004 L/kg (MCI method)
Log Koc: 4.164 (MCI method)
Koc : 1.527E+004 L/kg (Kow method)
Log Koc: 4.184 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.512E-002 L/mol-sec
Kb Half-Life at pH 8: 228.393 days
Kb Half-Life at pH 7: 6.253 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.258 (BCF = 181.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5082 days (HL = 0.3103 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.038 (BCF = 109.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.041 (BAF = 109.8)
log Kow used: 6.01 (estimated)
Volatilization from Water:
Henry LC: 3.7E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 27.29 hours (1.137 days)
Half-Life from Model Lake : 433.5 hours (18.06 days)
Removal In Wastewater Treatment:
Total removal: 92.20 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.40 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.33 15.5 1000
Water 20.4 360 1000
Soil 69.9 720 1000
Sediment 8.34 3.24e+003 0
Persistence Time: 496 hr