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: 000531-26-0
SMILES : O=C(Oc(c(OC)cc(c1)CC=C)c1)c(cccc2)c2
CHEM : Phenol, 2-methoxy-4-(2-propenyl)-, benzoate
MOL FOR: C17 H16 O3
MOL WT : 268.31
------------------------------ 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) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 366.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.86E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000914 (Modified Grain method)
Subcooled liquid VP: 5.48E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00731 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.583
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0664 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-006 atm-m3/mole (1.11E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.376E-007 atm-m3/mole (9.500E-002 Pa-m3/mole)
VP: 6.86E-006 mm Hg (source: MPBPVP)
WS: 2.58 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.52 (KowWin est)
Log Kaw used: -4.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.867
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1087
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6355 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7031 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4819
Biowin6 (MITI Non-Linear Model): 0.3752
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2188
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): 0.00731 Pa (5.48E-005 mm Hg)
Log Koa (Koawin est ): 8.867
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000411
Octanol/air (Koa) model: 0.000181
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0146
Mackay model : 0.0318
Octanol/air (Koa) model: 0.0143
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.0893 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.858 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):
0.0232 (Junge-Pankow, Mackay avg)
0.0143 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5030 L/kg (MCI method)
Log Koc: 3.702 (MCI method)
Koc : 2604 L/kg (Kow method)
Log Koc: 3.416 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.105E-001 L/mol-sec
Kb Half-Life at pH 8: 13.140 days
Kb Half-Life at pH 7: 131.396 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.649 (BCF = 445.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6106 days (HL = 0.2451 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.006 (BCF = 101.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.006 (BAF = 101.5)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 1.1E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 873.5 hours (36.4 days)
Half-Life from Model Lake : 9667 hours (402.8 days)
Removal In Wastewater Treatment:
Total removal: 57.09 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.54 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.131 3.2 1000
Water 16.7 900 1000
Soil 78.3 1.8e+003 1000
Sediment 4.85 8.1e+003 0
Persistence Time: 1.11e+003 hr