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CAS Num: 137085-37-1
SMILES : CCC(C=CC1=C(CCCC1(C)C)C)OC(=O)C
CHEM : 1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, acetate
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ 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) = 6.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 305.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000559 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0745 (Modified Grain method)
Subcooled liquid VP: 0.00149 mm Hg (25 deg C, Mod-Grain method)
: 0.199 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1336
log Kow used: 6.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3374 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-003 atm-m3/mole (2.74E+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: 1.378E-003 atm-m3/mole (1.397E+002 Pa-m3/mole)
VP: 0.000559 mm Hg (source: MPBPVP)
WS: 0.134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.14 (KowWin est)
Log Kaw used: -0.957 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.097
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6186
Biowin2 (Non-Linear Model) : 0.8593
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5739 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5620 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4510
Biowin6 (MITI Non-Linear Model): 0.3398
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3711
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): 0.199 Pa (0.00149 mm Hg)
Log Koa (Koawin est ): 7.097
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-005
Octanol/air (Koa) model: 3.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000545
Mackay model : 0.00121
Octanol/air (Koa) model: 0.000245
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 269.6216 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.563 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
0.000876 (Junge-Pankow, Mackay avg)
0.000245 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4604 L/kg (MCI method)
Log Koc: 3.663 (MCI method)
Koc : 1.802E+004 L/kg (Kow method)
Log Koc: 4.256 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec
Kb Half-Life at pH 8: 261.386 days
Kb Half-Life at pH 7: 7.156 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.720 (BCF = 5248 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1948 days (HL = 1.566 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.703 (BCF = 504.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.772 (BAF = 591.4)
log Kow used: 6.14 (estimated)
Volatilization from Water:
Henry LC: 0.0027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.958 hours
Half-Life from Model Lake : 154 hours (6.418 days)
Removal In Wastewater Treatment:
Total removal: 92.92 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.72 percent
Total to Air: 1.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0116 0.109 1000
Water 10.8 900 1000
Soil 86.5 1.8e+003 1000
Sediment 2.68 8.1e+003 0
Persistence Time: 791 hr