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CAS Number:
SMILES : O=C(OCCC1=CCC2CC1C2(C)C)C(O)C
CHEM :
MOL FOR: C14 H22 O3
MOL WT : 238.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00136 (Modified Grain method)
Subcooled liquid VP: 4.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00581 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 147.9
log Kow used: 3.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 162.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-004 atm-m3/mole (1.26E+001 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: 2.163E-008 atm-m3/mole (2.191E-003 Pa-m3/mole)
VP: 1.02E-005 mm Hg (source: MPBPVP)
WS: 148 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.25 (KowWin est)
Log Kaw used: -2.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.542
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7831
Biowin2 (Non-Linear Model) : 0.9568
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7606 (weeks )
Biowin4 (Primary Survey Model) : 3.7089 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6955
Biowin6 (MITI Non-Linear Model): 0.6353
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2192
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): 0.00581 Pa (4.36E-005 mm Hg)
Log Koa (Koawin est ): 5.542
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000516
Octanol/air (Koa) model: 8.55E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0183
Mackay model : 0.0396
Octanol/air (Koa) model: 6.84E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.0108 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.337 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.029 (Junge-Pankow, Mackay avg)
6.84E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 130.8 L/kg (MCI method)
Log Koc: 2.117 (MCI method)
Koc : 176.1 L/kg (Kow method)
Log Koc: 2.246 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.117E+000 L/mol-sec
Kb Half-Life at pH 8: 7.179 days
Kb Half-Life at pH 7: 71.793 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.813 (BCF = 65.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7122 days (HL = 0.194 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.752 (BCF = 56.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.752 (BAF = 56.53)
log Kow used: 3.25 (estimated)
Volatilization from Water:
Henry LC: 0.000125 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.806 hours
Half-Life from Model Lake : 225.5 hours (9.396 days)
Removal In Wastewater Treatment:
Total removal: 13.72 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.07 percent
Total to Air: 5.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0906 0.516 1000
Water 25.1 360 1000
Soil 74.6 720 1000
Sediment 0.176 3.24e+003 0
Persistence Time: 373 hr