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CAS Number: 72727-63-0
SMILES : C=CCCCCCCCCC(=O)OCCc1ccccc1
CHEM : 10-Undecenoic acid, 2-phenylethyl ester
MOL FOR: C19 H28 O2
MOL WT : 288.43
------------------------------ 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) = 6.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 362.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00172 (Modified Grain method)
Subcooled liquid VP: 6.6E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0088 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02003
log Kow used: 6.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0071132 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-004 atm-m3/mole (1.82E+001 Pa-m3/mole)
Group Method: 2.34E-005 atm-m3/mole (2.37E+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: 2.444E-004 atm-m3/mole (2.477E+001 Pa-m3/mole)
VP: 1.29E-005 mm Hg (source: MPBPVP)
WS: 0.02 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.86 (KowWin est)
Log Kaw used: -2.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.996
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9672
Biowin2 (Non-Linear Model) : 0.9954
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6491 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5969 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6465
Biowin6 (MITI Non-Linear Model): 0.7450
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6405
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0088 Pa (6.6E-005 mm Hg)
Log Koa (Koawin est ): 8.996
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000341
Octanol/air (Koa) model: 0.000243
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0122
Mackay model : 0.0265
Octanol/air (Koa) model: 0.0191
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.1152 E-12 cm3/molecule-sec
Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.909 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.0194 (Junge-Pankow, Mackay avg)
0.0191 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.849E+004 L/kg (MCI method)
Log Koc: 4.686 (MCI method)
Koc : 4.508E+004 L/kg (Kow method)
Log Koc: 4.654 (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 v3.01):
Log BCF from regression-based method = 2.816 (BCF = 654.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2735 days (HL = 0.5327 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.954 (BCF = 90.03)
Log BAF Arnot-Gobas method (upper trophic) = 1.993 (BAF = 98.44)
log Kow used: 6.86 (estimated)
Volatilization from Water:
Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 44.23 hours (1.843 days)
Half-Life from Model Lake : 624.9 hours (26.04 days)
Removal In Wastewater Treatment:
Total removal: 93.77 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.99 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 0.166 4.64 1000
Water 11.7 900 1000
Soil 64.6 1.8e+003 1000
Sediment 23.5 8.1e+003 0
Persistence Time: 1.34e+003 hr