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CAS Number: 71241-93-5
SMILES : CC1C2CCC3(C(CC(C(=C3C2OC1(=O))C)O)O)C
CHEM :
MOL FOR: C15 H22 O4
MOL WT : 266.34
------------------------------ 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) = 0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 418.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.83E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31E-007 (Modified Grain method)
Subcooled liquid VP: 2.16E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.88E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4466
log Kow used: 0.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3527 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.38E-010 atm-m3/mole (7.48E-005 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: 7.714E-014 atm-m3/mole (7.816E-009 Pa-m3/mole)
VP: 9.83E-010 mm Hg (source: MPBPVP)
WS: 4.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.74 (KowWin est)
Log Kaw used: -7.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.260
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9285
Biowin2 (Non-Linear Model) : 0.9785
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8586 (weeks )
Biowin4 (Primary Survey Model) : 3.7979 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7760
Biowin6 (MITI Non-Linear Model): 0.4528
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5377
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.88E-006 Pa (2.16E-008 mm Hg)
Log Koa (Koawin est ): 8.260
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04
Octanol/air (Koa) model: 4.47E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.974
Mackay model : 0.988
Octanol/air (Koa) model: 0.00356
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.8413 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.924 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
0.981 (Junge-Pankow, Mackay avg)
0.00356 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.28 L/kg (MCI method)
Log Koc: 1.285 (MCI method)
Koc : 2.792 L/kg (Kow method)
Log Koc: 0.446 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4397 days (HL = 0.03633 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.091 (BCF = 1.234)
Log BAF Arnot-Gobas method (upper trophic) = 0.091 (BAF = 1.234)
log Kow used: 0.74 (estimated)
Volatilization from Water:
Henry LC: 7.38E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.295E+006 hours (5.395E+004 days)
Half-Life from Model Lake : 1.412E+007 hours (5.885E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.0471 0.437 1000
Water 34.7 360 1000
Soil 65.1 720 1000
Sediment 0.0917 3.24e+003 0
Persistence Time: 417 hr