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CAS Num: 068555-57-7
SMILES : O=C(OCCC(CCC=C(C)C)C)c(c(N)ccc1)c1
CHEM : 6-Octen-1-ol, 3,7-dimethyl-, 2-aminobenzoate
MOL FOR: C17 H25 N1 O2
MOL WT : 275.39
------------------------------ 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) = 6.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 376.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.35E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000446 (Modified Grain method)
Subcooled liquid VP: 3.11E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00415 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.05257
log Kow used: 6.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.9305 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 : 1.63E-007 atm-m3/mole (1.65E-002 Pa-m3/mole)
Group Method: 4.35E-008 atm-m3/mole (4.41E-003 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: 2.309E-005 atm-m3/mole (2.340E+000 Pa-m3/mole)
VP: 3.35E-006 mm Hg (source: MPBPVP)
WS: 0.0526 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.45 (KowWin est)
Log Kaw used: -5.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.626
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5569
Biowin2 (Non-Linear Model) : 0.7808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5958 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5710 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2662
Biowin6 (MITI Non-Linear Model): 0.1172
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0257
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): 0.00415 Pa (3.11E-005 mm Hg)
Log Koa (Koawin est ): 11.626
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000723
Octanol/air (Koa) model: 0.104
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0255
Mackay model : 0.0547
Octanol/air (Koa) model: 0.892
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.8858 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.981 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):
0.0401 (Junge-Pankow, Mackay avg)
0.892 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5422 L/kg (MCI method)
Log Koc: 3.734 (MCI method)
Koc : 2.544E+004 L/kg (Kow method)
Log Koc: 4.406 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.924 (BCF = 8400 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0678 days (HL = 1.169 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.487 (BCF = 306.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.563 (BAF = 365.7)
log Kow used: 6.45 (estimated)
Volatilization from Water:
Henry LC: 4.35E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.234E+004 hours (930.7 days)
Half-Life from Model Lake : 2.438E+005 hours (1.016E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.36 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.59 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 0.0196 0.482 1000
Water 16.6 900 1000
Soil 78.9 1.8e+003 1000
Sediment 4.55 8.1e+003 0
Persistence Time: 1.13e+003 hr