SMILES : O=C(OC(C=C)(CCC=C(C)C)C)c(c(N)ccc1)c1
CHEM : 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate
CAS NUM: 007149-26-0
MOL FOR: C17 H23 N1 O2
MOL WT : 273.38
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 6.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 370.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.8E-006 (Modified Grain method)
Subcooled liquid VP: 4.21E-005 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.076
log Kow used: 6.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4036 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.22E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.272E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.28 (KowWin est)
Log Kaw used: -5.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.582
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) : 0.3102
Biowin6 (MITI Non-Linear Model): 0.0966
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4667
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): 0.00561 Pa (4.21E-005 mm Hg)
Log Koa (Koawin est ): 11.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000534
Octanol/air (Koa) model: 0.0938
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0189
Mackay model : 0.041
Octanol/air (Koa) model: 0.882
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 214.3307 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.599 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.03 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3337
Log Koc: 3.523
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.440E-002 L/mol-sec
Kb Half-Life at pH 8: 1.525 years
Kb Half-Life at pH 7: 15.247 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.134 (BCF = 1.363e+004)
log Kow used: 6.28 (estimated)
Volatilization from Water:
Henry LC: 1.22E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.191E+004 hours (496.1 days)
Half-Life from Model Lake : 8.672E+004 hours (3613 days)
Removal In Wastewater Treatment:
Total removal: 93.04 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.27 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 0.00726 0.416 1000
Water 3.13 900 1000
Soil 32.4 1.8e+003 1000
Sediment 64.5 8.1e+003 0
Persistence Time: 2.7e+003 hr