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CAS Number: 163365-14-8
SMILES : CC1C(C2=C(CO1)C(C3(C(C2O)O3)CC=C(C)C)O)O
CHEM :
MOL FOR: C15 H22 O5
MOL WT : 282.34
------------------------------ 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) = 1.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 416.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.88E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.18E-008 (Modified Grain method)
Subcooled liquid VP: 9.65E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.29E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 425.5
log Kow used: 1.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.10E-013 atm-m3/mole (5.17E-008 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: 3.388E-013 atm-m3/mole (3.432E-008 Pa-m3/mole)
VP: 3.88E-010 mm Hg (source: MPBPVP)
WS: 426 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (KowWin est)
Log Kaw used: -10.681 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.511
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2107
Biowin2 (Non-Linear Model) : 0.0020
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8257 (weeks )
Biowin4 (Primary Survey Model) : 3.6558 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5649
Biowin6 (MITI Non-Linear Model): 0.0893
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1766
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): 1.29E-006 Pa (9.65E-009 mm Hg)
Log Koa (Koawin est ): 12.511
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.33
Octanol/air (Koa) model: 0.796
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.988
Mackay model : 0.995
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.6448 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.536 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 10.124 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.991 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.92 L/kg (MCI method)
Log Koc: 1.111 (MCI method)
Koc : 8.575 L/kg (Kow method)
Log Koc: 0.933 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.583E-002 L/mol-sec
Ka Half-Life at pH 7: 8.502 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.874 (BCF = 7.483 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5631 days (HL = 0.2735 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.855 (BCF = 7.156)
Log BAF Arnot-Gobas method (upper trophic) = 0.855 (BAF = 7.156)
log Kow used: 1.83 (estimated)
Volatilization from Water:
Henry LC: 5.1E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.929E+009 hours (8.037E+007 days)
Half-Life from Model Lake : 2.104E+010 hours (8.768E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 0.00106 0.146 1000
Water 29.7 360 1000
Soil 70.3 720 1000
Sediment 0.0704 3.24e+003 0
Persistence Time: 627 hr