This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 068133-75-5
SMILES : O=C(OCCC=CCC)C=Cc(cccc1)c1
CHEM : 2-Propenoic acid, 3-phenyl-, 3-hexenyl ester, (?,Z)-
MOL FOR: C15 H18 O2
MOL WT : 230.31
------------------------------ 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) = 4.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 322.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000327 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0436 (Modified Grain method)
Subcooled liquid VP: 0.000578 mm Hg (25 deg C, Mod-Grain method)
: 0.0771 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.592
log Kow used: 4.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7781 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-005 atm-m3/mole (1.52E+000 Pa-m3/mole)
Group Method: 1.14E-006 atm-m3/mole (1.16E-001 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: 2.759E-005 atm-m3/mole (2.795E+000 Pa-m3/mole)
VP: 0.000327 mm Hg (source: MPBPVP)
WS: 3.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (KowWin est)
Log Kaw used: -3.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.812
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0486
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1508 (weeks )
Biowin4 (Primary Survey Model) : 4.0184 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5852
Biowin6 (MITI Non-Linear Model): 0.5856
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1355
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): 0.0771 Pa (0.000578 mm Hg)
Log Koa (Koawin est ): 7.812
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-005
Octanol/air (Koa) model: 1.59E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0014
Mackay model : 0.0031
Octanol/air (Koa) model: 0.00127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.0614 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 92.3214 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.390 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 22.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.958 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.245 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00225 (Junge-Pankow, Mackay avg)
0.00127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4396 L/kg (MCI method)
Log Koc: 3.643 (MCI method)
Koc : 2535 L/kg (Kow method)
Log Koc: 3.404 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.825E-003 L/mol-sec
Kb Half-Life at pH 8: 2.489 years
Kb Half-Life at pH 7: 24.888 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.700 (BCF = 501.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4270 days (HL = 0.3741 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.184 (BAF = 152.8)
log Kow used: 4.60 (estimated)
Volatilization from Water:
Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 781 hours (32.54 days)
Half-Life from Model Lake : 8647 hours (360.3 days)
Removal In Wastewater Treatment:
Total removal: 61.18 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.60 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.12 1.2 1000
Water 23.7 360 1000
Soil 72.9 720 1000
Sediment 3.22 3.24e+003 0
Persistence Time: 475 hr