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 Number: 65466-10-6
SMILES : O=C(c1ccccc1)OCC=CCC
CHEM : 2-Penten-1-ol, benzoate, (Z)-
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00737 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.982 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 43.16
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76.793 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.48E-005 atm-m3/mole (9.61E+000 Pa-m3/mole)
Group Method: 4.15E-005 atm-m3/mole (4.21E+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: 4.274E-005 atm-m3/mole (4.331E+000 Pa-m3/mole)
VP: 0.00737 mm Hg (source: MPBPVP)
WS: 43.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -2.412 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0677
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2393 (weeks )
Biowin4 (Primary Survey Model) : 4.0762 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6426
Biowin6 (MITI Non-Linear Model): 0.7342
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2566
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): 1.02 Pa (0.00763 mm Hg)
Log Koa (Koawin est ): 5.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.95E-006
Octanol/air (Koa) model: 2.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000107
Mackay model : 0.000236
Octanol/air (Koa) model: 1.93E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.6260 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.2260 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.153 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.909 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000171 (Junge-Pankow, Mackay avg)
1.93E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 741.1 L/kg (MCI method)
Log Koc: 2.870 (MCI method)
Koc : 691.4 L/kg (Kow method)
Log Koc: 2.840 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec
Kb Half-Life at pH 8: 74.060 days
Kb Half-Life at pH 7: 2.028 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.028 (BCF = 106.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8596 days (HL = 0.1382 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.709 (BCF = 51.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.709 (BAF = 51.2)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 4.15E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 20.87 hours
Half-Life from Model Lake : 343.3 hours (14.3 days)
Removal In Wastewater Treatment:
Total removal: 16.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.63 percent
Total to Air: 1.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.169 1.42 1000
Water 23.2 360 1000
Soil 76 720 1000
Sediment 0.633 3.24e+003 0
Persistence Time: 444 hr