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CAS Num: 010482-77-6
SMILES : O=C(OCCC(CCC=C(C)C)C)c(cccc1)c1
CHEM : 6-Octen-1-ol, 3,7-dimethyl-, benzoate
MOL FOR: C17 H24 O2
MOL WT : 260.38
------------------------------ 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) = 6.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 333.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000184 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0245 (Modified Grain method)
Subcooled liquid VP: 0.000328 mm Hg (25 deg C, Mod-Grain method)
: 0.0438 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1509
log Kow used: 6.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59774 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.62E-004 atm-m3/mole (4.68E+001 Pa-m3/mole)
Group Method: 1.07E-004 atm-m3/mole (1.08E+001 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: 4.178E-004 atm-m3/mole (4.233E+001 Pa-m3/mole)
VP: 0.000184 mm Hg (source: MPBPVP)
WS: 0.151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.02 (KowWin est)
Log Kaw used: -1.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.744
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9259
Biowin2 (Non-Linear Model) : 0.9945
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7860 (weeks )
Biowin4 (Primary Survey Model) : 3.7059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4768
Biowin6 (MITI Non-Linear Model): 0.4405
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3748
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): 0.0437 Pa (0.000328 mm Hg)
Log Koa (Koawin est ): 7.744
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E-005
Octanol/air (Koa) model: 1.36E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00247
Mackay model : 0.00546
Octanol/air (Koa) model: 0.00109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.7177 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.327 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):
0.00396 (Junge-Pankow, Mackay avg)
0.00109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.103E+004 L/kg (MCI method)
Log Koc: 4.043 (MCI method)
Koc : 1.546E+004 L/kg (Kow method)
Log Koc: 4.189 (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 = 3.636 (BCF = 4327 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0757 days (HL = 0.84 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.464 (BCF = 290.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.480 (BAF = 301.9)
log Kow used: 6.02 (estimated)
Volatilization from Water:
Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10.48 hours
Half-Life from Model Lake : 249.6 hours (10.4 days)
Removal In Wastewater Treatment:
Total removal: 92.26 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.38 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0634 0.515 1000
Water 19.4 360 1000
Soil 74.5 720 1000
Sediment 6.05 3.24e+003 0
Persistence Time: 464 hr