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CAS Num: 000139-70-8
SMILES : O=C(OCCC(CCC=C(C)C)C)Cc(cccc1)c1
CHEM : Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester
MOL FOR: C18 H26 O2
MOL WT : 274.41
------------------------------ 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) = 6.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 345.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.59E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0101 (Modified Grain method)
Subcooled liquid VP: 0.00017 mm Hg (25 deg C, Mod-Grain method)
: 0.0227 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.07646
log Kow used: 6.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13723 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-004 atm-m3/mole (1.91E+001 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: 3.584E-004 atm-m3/mole (3.632E+001 Pa-m3/mole)
VP: 7.59E-005 mm Hg (source: MPBPVP)
WS: 0.0765 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.27 (KowWin est)
Log Kaw used: -2.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.384
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9738
Biowin2 (Non-Linear Model) : 0.9962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6801 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6172 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3793
Biowin6 (MITI Non-Linear Model): 0.3167
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2530
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): 0.0227 Pa (0.00017 mm Hg)
Log Koa (Koawin est ): 8.384
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000132
Octanol/air (Koa) model: 5.94E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00476
Mackay model : 0.0105
Octanol/air (Koa) model: 0.00473
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.6110 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.289 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):
0.00762 (Junge-Pankow, Mackay avg)
0.00473 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.97E+004 L/kg (MCI method)
Log Koc: 4.294 (MCI method)
Koc : 2.126E+004 L/kg (Kow method)
Log Koc: 4.328 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec
Kb Half-Life at pH 8: 46.664 days
Kb Half-Life at pH 7: 1.278 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.803 (BCF = 6353 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1925 days (HL = 0.642 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.291 (BCF = 195.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.308 (BAF = 203.2)
log Kow used: 6.27 (estimated)
Volatilization from Water:
Henry LC: 0.000188 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.849 hours
Half-Life from Model Lake : 213.6 hours (8.901 days)
Removal In Wastewater Treatment:
Total removal: 93.03 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.16 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0299 0.512 1000
Water 10.7 900 1000
Soil 78.2 1.8e+003 1000
Sediment 11.1 8.1e+003 0
Persistence Time: 1.1e+003 hr