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CAS Number: 152442-51-8
SMILES : CC1C2CCC(=C3C=CC(C3C2OC1(=O))(C)O)C
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) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 377.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.14E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.52E-006 (Modified Grain method)
Subcooled liquid VP: 8.14E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000109 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3003
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 111.15 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 : 1.45E-008 atm-m3/mole (1.47E-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: 7.769E-012 atm-m3/mole (7.872E-007 Pa-m3/mole)
VP: 7.14E-008 mm Hg (source: MPBPVP)
WS: 3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -6.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.887
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6196
Biowin2 (Non-Linear Model) : 0.8628
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5785 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5650 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4876
Biowin6 (MITI Non-Linear Model): 0.1509
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2057
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): 0.000109 Pa (8.14E-007 mm Hg)
Log Koa (Koawin est ): 7.887
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0276
Octanol/air (Koa) model: 1.89E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.5
Mackay model : 0.689
Octanol/air (Koa) model: 0.00151
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 275.1145 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.992 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):
0.594 (Junge-Pankow, Mackay avg)
0.00151 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 235.5 L/kg (MCI method)
Log Koc: 2.372 (MCI method)
Koc : 23.24 L/kg (Kow method)
Log Koc: 1.366 (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 = 0.761 (BCF = 5.763 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8998 days (HL = 0.126 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.669 (BCF = 4.666)
Log BAF Arnot-Gobas method (upper trophic) = 0.669 (BAF = 4.666)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 1.45E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.363E+004 hours (2651 days)
Half-Life from Model Lake : 6.943E+005 hours (2.893E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 0.0052 0.109 1000
Water 20.8 900 1000
Soil 78.9 1.8e+003 1000
Sediment 0.282 8.1e+003 0
Persistence Time: 997 hr