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CAS Number: 7727-79-9
SMILES : CC1=CCCC2(C(O2)C(=O)c3c(C1)occ3C)C
CHEM :
MOL FOR: C15 H18 O3
MOL WT : 246.31
------------------------------ 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) = 4.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0029 (Modified Grain method)
Subcooled liquid VP: 0.000194 mm Hg (25 deg C, Mod-Grain method)
: 0.0259 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.174
log Kow used: 4.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 343.02 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.45E-007 atm-m3/mole (3.50E-002 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: 3.235E-006 atm-m3/mole (3.278E-001 Pa-m3/mole)
VP: 2.17E-005 mm Hg (source: MPBPVP)
WS: 2.17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (KowWin est)
Log Kaw used: -4.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.601
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2152
Biowin2 (Non-Linear Model) : 0.0071
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2619 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1699 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2191
Biowin6 (MITI Non-Linear Model): 0.0603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1695
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): 0.0259 Pa (0.000194 mm Hg)
Log Koa (Koawin est ): 9.601
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000116
Octanol/air (Koa) model: 0.000979
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00417
Mackay model : 0.00919
Octanol/air (Koa) model: 0.0727
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 211.7965 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.606 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):
0.00668 (Junge-Pankow, Mackay avg)
0.0727 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1086 L/kg (MCI method)
Log Koc: 3.036 (MCI method)
Koc : 4544 L/kg (Kow method)
Log Koc: 3.657 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.359E-004 L/mol-sec
Ka Half-Life at pH 7: 1616.151 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.216 (BCF = 164.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0733 days (HL = 1.184 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.658 (BCF = 455.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.660 (BAF = 457.3)
log Kow used: 4.75 (estimated)
Volatilization from Water:
Henry LC: 3.45E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2665 hours (111 days)
Half-Life from Model Lake : 2.92E+004 hours (1217 days)
Removal In Wastewater Treatment:
Total removal: 68.24 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.62 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0191 0.419 1000
Water 18.3 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.1 8.1e+003 0
Persistence Time: 1.05e+003 hr