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CAS Number: 35008-20-9
SMILES : O=C1OCC3=C1CC(O)(C2C(CC(C)(C)C2)C3O)C
CHEM :
MOL FOR: C15 H22 O4
MOL WT : 266.34
------------------------------ 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) = 1.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 410.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-007 (Modified Grain method)
Subcooled liquid VP: 3.85E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.13E-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): 1084
log Kow used: 1.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4968.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.93E-010 atm-m3/mole (3.99E-005 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: 6.175E-013 atm-m3/mole (6.257E-008 Pa-m3/mole)
VP: 1.91E-009 mm Hg (source: MPBPVP)
WS: 1.08E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.46 (KowWin est)
Log Kaw used: -7.794 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.254
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5858
Biowin2 (Non-Linear Model) : 0.7266
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4865 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5150 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6774
Biowin6 (MITI Non-Linear Model): 0.4258
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1282
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): 5.13E-006 Pa (3.85E-008 mm Hg)
Log Koa (Koawin est ): 9.254
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.584
Octanol/air (Koa) model: 0.000441
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.955
Mackay model : 0.979
Octanol/air (Koa) model: 0.034
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.7458 E-12 cm3/molecule-sec
Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.013 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
0.967 (Junge-Pankow, Mackay avg)
0.034 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.16 L/kg (MCI method)
Log Koc: 1.209 (MCI method)
Koc : 6.985 L/kg (Kow method)
Log Koc: 0.844 (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 = 0.631 (BCF = 4.274 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3842 days (HL = 0.04128 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.420 (BCF = 2.629)
Log BAF Arnot-Gobas method (upper trophic) = 0.420 (BAF = 2.629)
log Kow used: 1.46 (estimated)
Volatilization from Water:
Henry LC: 3.93E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.431E+006 hours (1.013E+005 days)
Half-Life from Model Lake : 2.652E+007 hours (1.105E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.025 0.501 1000
Water 36.7 900 1000
Soil 63.2 1.8e+003 1000
Sediment 0.0983 8.1e+003 0
Persistence Time: 805 hr