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CAS Number: 152442-50-7
SMILES : CC1C2CCC(=C)C3CC=C(C3C2OC1(=O))CO
CHEM :
MOL FOR: C15 H20 O3
MOL WT : 248.32
------------------------------ 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) = 1.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 389.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.65E-006 (Modified Grain method)
Subcooled liquid VP: 3.67E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.89E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2390
log Kow used: 1.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.903 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-008 atm-m3/mole (1.52E-003 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: 4.771E-012 atm-m3/mole (4.834E-007 Pa-m3/mole)
VP: 3.49E-008 mm Hg (source: MPBPVP)
WS: 2.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (KowWin est)
Log Kaw used: -6.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.982
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9622
Biowin2 (Non-Linear Model) : 0.9908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9506 (weeks )
Biowin4 (Primary Survey Model) : 3.8479 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6680
Biowin6 (MITI Non-Linear Model): 0.3552
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7038
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): 4.89E-005 Pa (3.67E-007 mm Hg)
Log Koa (Koawin est ): 7.982
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0613
Octanol/air (Koa) model: 2.36E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.689
Mackay model : 0.831
Octanol/air (Koa) model: 0.00188
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 154.7196 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.830 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.76 (Junge-Pankow, Mackay avg)
0.00188 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 304.7 L/kg (MCI method)
Log Koc: 2.484 (MCI method)
Koc : 26.74 L/kg (Kow method)
Log Koc: 1.427 (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 = 0.837 (BCF = 6.876 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8855 days (HL = 0.1302 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.760 (BCF = 5.757)
Log BAF Arnot-Gobas method (upper trophic) = 0.760 (BAF = 5.757)
log Kow used: 1.77 (estimated)
Volatilization from Water:
Henry LC: 1.5E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.151E+004 hours (2563 days)
Half-Life from Model Lake : 6.711E+005 hours (2.796E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 0.0444 0.453 1000
Water 25.3 360 1000
Soil 74.3 720 1000
Sediment 0.334 3.24e+003 0
Persistence Time: 467 hr