This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 007149-26-0
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
MOL FOR: C17 H23 N1 O2
MOL WT : 273.38
------------------------------ 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) = 6.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 0.00064 (Modified Grain method)
Subcooled liquid VP: 4.21E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00561 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.076
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 v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-007 atm-m3/mole (1.23E-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: 2.272E-005 atm-m3/mole (2.302E+000 Pa-m3/mole)
VP: 4.8E-006 mm Hg (source: MPBPVP)
WS: 0.076 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
0.882 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4661 L/kg (MCI method)
Log Koc: 3.668 (MCI method)
Koc : 2.049E+004 L/kg (Kow method)
Log Koc: 4.312 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.809 (BCF = 6449 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1605 days (HL = 1.447 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.635 (BCF = 431.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.714 (BAF = 517.5)
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: 7937 hours (330.7 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 0.0178 0.416 1000
Water 16.9 900 1000
Soil 78.9 1.8e+003 1000
Sediment 4.16 8.1e+003 0
Persistence Time: 1.1e+003 hr