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CAS Number: 107647-14-3
SMILES : CC(=O)C=CC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C
CHEM :
MOL FOR: C18 H30 O4
MOL WT : 310.44
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 424.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.31E-008 (Modified Grain method)
Subcooled liquid VP: 5.6E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.46E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 121.6
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3027.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-011 atm-m3/mole (1.57E-006 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: 5.811E-013 atm-m3/mole (5.888E-008 Pa-m3/mole)
VP: 1.73E-010 mm Hg (source: MPBPVP)
WS: 122 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -9.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.478
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3723
Biowin2 (Non-Linear Model) : 0.0083
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1742 (months )
Biowin4 (Primary Survey Model) : 3.1762 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5548
Biowin6 (MITI Non-Linear Model): 0.1139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0401
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): 7.47E-007 Pa (5.6E-009 mm Hg)
Log Koa (Koawin est ): 11.478
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02
Octanol/air (Koa) model: 0.0738
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 0.855
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.2265 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 118.0665 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.087 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.855 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 104.3 L/kg (MCI method)
Log Koc: 2.018 (MCI method)
Koc : 36.22 L/kg (Kow method)
Log Koc: 1.559 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.168 (BCF = 14.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4223 days (HL = 0.3782 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.251 (BCF = 17.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.251 (BAF = 17.81)
log Kow used: 2.28 (estimated)
Volatilization from Water:
Henry LC: 1.55E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.655E+007 hours (2.773E+006 days)
Half-Life from Model Lake : 7.26E+008 hours (3.025E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.51 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 0.0137 2.04 1000
Water 17 1.44e+003 1000
Soil 82.8 2.88e+003 1000
Sediment 0.123 1.3e+004 0
Persistence Time: 2e+003 hr