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CAS Number:
SMILES : CC1C=CC2(O1)C(CCC3C2(O3)C)(C)C
CHEM :
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ 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) = 3.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0269 (Modified Grain method)
VP (Pa, 25 deg C) : 3.59 (Modified Grain method)
Subcooled liquid VP: 0.0505 mm Hg (25 deg C, Mod-Grain method)
: 6.73 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 76.3
log Kow used: 3.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 448.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.09E-006 atm-m3/mole (4.14E-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: 9.663E-005 atm-m3/mole (9.791E+000 Pa-m3/mole)
VP: 0.0269 mm Hg (source: MPBPVP)
WS: 76.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (KowWin est)
Log Kaw used: -3.777 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.957
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5981
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0851 (months )
Biowin4 (Primary Survey Model) : 3.0674 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3766
Biowin6 (MITI Non-Linear Model): 0.1037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3076
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): 6.73 Pa (0.0505 mm Hg)
Log Koa (Koawin est ): 6.957
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.46E-007
Octanol/air (Koa) model: 2.22E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.61E-005
Mackay model : 3.56E-005
Octanol/air (Koa) model: 0.000178
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.7966 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.866 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
2.59E-005 (Junge-Pankow, Mackay avg)
0.000178 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 288.7 L/kg (MCI method)
Log Koc: 2.460 (MCI method)
Koc : 318.3 L/kg (Kow method)
Log Koc: 2.503 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.427E-001 L/mol-sec
Ka Half-Life at pH 7: 1.539 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.765 (BCF = 58.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0078 days (HL = 1.018 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.066 (BCF = 116.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.066 (BAF = 116.4)
log Kow used: 3.18 (estimated)
Volatilization from Water:
Henry LC: 4.09E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 208.1 hours (8.67 days)
Half-Life from Model Lake : 2391 hours (99.62 days)
Removal In Wastewater Treatment:
Total removal: 7.75 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.40 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.11 3.23 1000
Water 17.2 1.44e+003 1000
Soil 82.3 2.88e+003 1000
Sediment 0.304 1.3e+004 0
Persistence Time: 1.43e+003 hr