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CAS Num: 000087-29-6
SMILES : O=C(OCC=Cc(cccc1)c1)c(c(N)ccc2)c2
CHEM : 2-Propen-1-ol, 3-phenyl-, 2-aminobenzoate
MOL FOR: C16 H15 N1 O2
MOL WT : 253.30
------------------------------ 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) = 4.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 389.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.95E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000926 (Modified Grain method)
MP (exp database): 61 deg C
Subcooled liquid VP: 1.5E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.002 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.031
log Kow used: 4.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5542 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.21E-010 atm-m3/mole (7.31E-005 Pa-m3/mole)
Group Method: 1.77E-010 atm-m3/mole (1.80E-005 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: 1.141E-006 atm-m3/mole (1.156E-001 Pa-m3/mole)
VP: 6.95E-006 mm Hg (source: MPBPVP)
WS: 2.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.74 (KowWin est)
Log Kaw used: -7.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.271
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6955
Biowin2 (Non-Linear Model) : 0.9672
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6667 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6078 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2804
Biowin6 (MITI Non-Linear Model): 0.1193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0316
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): 0.002 Pa (1.5E-005 mm Hg)
Log Koa (Koawin est ): 12.271
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0015
Octanol/air (Koa) model: 0.458
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0514
Mackay model : 0.107
Octanol/air (Koa) model: 0.973
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.5260 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 102.1260 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.257 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):
0.0793 (Junge-Pankow, Mackay avg)
0.973 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4104 L/kg (MCI method)
Log Koc: 3.613 (MCI method)
Koc : 2882 L/kg (Kow method)
Log Koc: 3.460 (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 = 2.794 (BCF = 622.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6187 days (HL = 0.2406 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.002 (BCF = 100.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.002 (BAF = 100.4)
log Kow used: 4.74 (estimated)
Volatilization from Water:
Henry LC: 1.77E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.265E+006 hours (2.194E+005 days)
Half-Life from Model Lake : 5.743E+007 hours (2.393E+006 days)
Removal In Wastewater Treatment:
Total removal: 67.79 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.18 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00127 1.62 1000
Water 11.1 900 1000
Soil 86.3 1.8e+003 1000
Sediment 2.6 8.1e+003 0
Persistence Time: 1.86e+003 hr