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CAS Number: 14481-52-8
SMILES : CC1=CCC(CC1)C(C)(C)OC(=O)c2ccccc2N
CHEM : 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl 2-aminobenzoate
MOL FOR: C17 H23 N1 O2
MOL WT : 273.38
------------------------------ 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) = 6.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.74E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000366 (Modified Grain method)
Subcooled liquid VP: 2.99E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00399 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.08377
log Kow used: 6.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4974 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.19E-008 atm-m3/mole (7.29E-003 Pa-m3/mole)
Group Method: 6.43E-009 atm-m3/mole (6.52E-004 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: 1.177E-005 atm-m3/mole (1.192E+000 Pa-m3/mole)
VP: 2.74E-006 mm Hg (source: MPBPVP)
WS: 0.0838 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.23 (KowWin est)
Log Kaw used: -5.532 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3739
Biowin2 (Non-Linear Model) : 0.3956
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3882 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4205 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2644
Biowin6 (MITI Non-Linear Model): 0.0691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6187
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): 0.00399 Pa (2.99E-005 mm Hg)
Log Koa (Koawin est ): 11.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000753
Octanol/air (Koa) model: 0.142
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0265
Mackay model : 0.0568
Octanol/air (Koa) model: 0.919
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.8209 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.666 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0416 (Junge-Pankow, Mackay avg)
0.919 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4785 L/kg (MCI method)
Log Koc: 3.680 (MCI method)
Koc : 1.923E+004 L/kg (Kow method)
Log Koc: 4.284 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.194E-003 L/mol-sec
Kb Half-Life at pH 8: 6.875 years
Kb Half-Life at pH 7: 68.753 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.777 (BCF = 5982 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1017 days (HL = 1.264 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.591 (BCF = 390)
Log BAF Arnot-Gobas method (upper trophic) = 2.647 (BAF = 443.5)
log Kow used: 6.23 (estimated)
Volatilization from Water:
Henry LC: 6.43E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.506E+005 hours (6273 days)
Half-Life from Model Lake : 1.643E+006 hours (6.844E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.92 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.15 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 0.0135 0.432 1000
Water 15.3 900 1000
Soil 80.8 1.8e+003 1000
Sediment 3.89 8.1e+003 0
Persistence Time: 1.25e+003 hr