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CAS Num: 004194-00-7
SMILES : O=C(Oc(c(OC)cc(c1)C=CC)c1)c(cccc2)c2
CHEM : Phenol, 2-methoxy-4-(1-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) = 4.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 370.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.29E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000705 (Modified Grain method)
Subcooled liquid VP: 4.29E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00572 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.015
log Kow used: 4.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.28 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.10E-007 atm-m3/mole (6.18E-002 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: 6.194E-007 atm-m3/mole (6.276E-002 Pa-m3/mole)
VP: 5.29E-006 mm Hg (source: MPBPVP)
WS: 3.02 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.44 (KowWin est)
Log Kaw used: -4.603 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.043
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0540
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7103 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7716 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5318
Biowin6 (MITI Non-Linear Model): 0.4027
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3345
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): 0.00572 Pa (4.29E-005 mm Hg)
Log Koa (Koawin est ): 9.043
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000524
Octanol/air (Koa) model: 0.000271
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0186
Mackay model : 0.0403
Octanol/air (Koa) model: 0.0212
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.9928 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 81.5928 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.735 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0294 (Junge-Pankow, Mackay avg)
0.0212 (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 : 2351 L/kg (Kow method)
Log Koc: 3.371 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.322E-001 L/mol-sec
Kb Half-Life at pH 8: 18.560 days
Kb Half-Life at pH 7: 185.602 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.597 (BCF = 395.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3301 days (HL = 0.4677 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.268 (BCF = 185.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.269 (BAF = 185.6)
log Kow used: 4.44 (estimated)
Volatilization from Water:
Henry LC: 6.1E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1574 hours (65.58 days)
Half-Life from Model Lake : 1.731E+004 hours (721.1 days)
Removal In Wastewater Treatment:
Total removal: 52.85 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 52.33 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 0.0779 1.86 1000
Water 16.7 900 1000
Soil 78.3 1.8e+003 1000
Sediment 4.86 8.1e+003 0
Persistence Time: 1.11e+003 hr