SMILES : O=C(OCCC(C)C)C=Cc(cccc1)c1
CHEM : 2-Propenoic acid, 3-phenyl-, 3-methylbutyl ester
CAS NUM: 007779-65-9
MOL FOR: C14 H18 O2
MOL WT : 218.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 295.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0021 (Modified Grain method)
Subcooled liquid VP: 0.00243 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.282
log Kow used: 4.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.342 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.29E-005 atm-m3/mole
Group Method: 3.70E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.283E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.25 (KowWin est)
Log Kaw used: -3.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9459
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8790 (weeks )
Biowin4 (Primary Survey Model) : 3.7666 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5089
Biowin6 (MITI Non-Linear Model): 0.5314
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3289
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): 0.324 Pa (0.00243 mm Hg)
Log Koa (Koawin est ): 7.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E-006
Octanol/air (Koa) model: 8.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000334
Mackay model : 0.00074
Octanol/air (Koa) model: 0.000662
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.5451 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 30.2051 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.660 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.249 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 0.000537 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2506
Log Koc: 3.399
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec
Kb Half-Life at pH 8: 2.285 years
Kb Half-Life at pH 7: 22.845 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.571 (BCF = 372.3)
log Kow used: 4.25 (estimated)
Volatilization from Water:
Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 355 hours (14.79 days)
Half-Life from Model Lake : 2691 hours (112.1 days)
Removal In Wastewater Treatment:
Total removal: 42.67 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.13 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.619 6.87 1000
Water 22.9 360 1000
Soil 71.5 720 1000
Sediment 5.04 3.24e+003 0
Persistence Time: 487 hr