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CAS Num: 068908-82-7
SMILES : CC(C)(O)CCC(C)CC=C1C=Nc2ccccc12
CHEM : Octanal, 7-hydroxy-3,7-dimethyl-, reaction products with 1H-indole
MOL FOR: C17 H23 N1 O1
MOL WT : 257.38
------------------------------ 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) = 4.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 357.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.57E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.76E-005 (Modified Grain method)
Subcooled liquid VP: 3.23E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00043 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.854
log Kow used: 4.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.928 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-007 atm-m3/mole (1.37E-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: 4.236E-008 atm-m3/mole (4.292E-003 Pa-m3/mole)
VP: 3.57E-007 mm Hg (source: MPBPVP)
WS: 2.85 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (KowWin est)
Log Kaw used: -5.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.795
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4411
Biowin2 (Non-Linear Model) : 0.0855
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4183 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3230 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1644
Biowin6 (MITI Non-Linear Model): 0.0532
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2405
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): 0.000431 Pa (3.23E-006 mm Hg)
Log Koa (Koawin est ): 9.795
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00697
Octanol/air (Koa) model: 0.00153
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.201
Mackay model : 0.358
Octanol/air (Koa) model: 0.109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.3558 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.266 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.279 (Junge-Pankow, Mackay avg)
0.109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8918 L/kg (MCI method)
Log Koc: 3.950 (MCI method)
Koc : 1059 L/kg (Kow method)
Log Koc: 3.025 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.663 (BCF = 459.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7633 days (HL = 5.798 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.149 (BCF = 1410)
Log BAF Arnot-Gobas method (upper trophic) = 3.171 (BAF = 1483)
log Kow used: 4.54 (estimated)
Volatilization from Water:
Henry LC: 1.36E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6908 hours (287.8 days)
Half-Life from Model Lake : 7.55E+004 hours (3146 days)
Removal In Wastewater Treatment:
Total removal: 58.12 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 57.58 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 0.0114 0.276 1000
Water 16 900 1000
Soil 75.8 1.8e+003 1000
Sediment 8.25 8.1e+003 0
Persistence Time: 1.15e+003 hr