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CAS Number: 17811-28-8
SMILES : Cc1c(c(c(cc1OCC=C(C)C)CO)CO)OC
CHEM : ZINNIOL
MOL FOR: C15 H22 O4
MOL WT : 266.34
------------------------------ 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) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 143.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.21E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.61E-007 (Modified Grain method)
Subcooled liquid VP: 6.62E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.82E-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): 44.97
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 409.35 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-010 atm-m3/mole (1.11E-005 Pa-m3/mole)
Group Method: 5.73E-013 atm-m3/mole (5.81E-008 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.281E-011 atm-m3/mole (3.324E-006 Pa-m3/mole)
VP: 4.21E-009 mm Hg (source: MPBPVP)
WS: 45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -8.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.431
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2567
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7394 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8081 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6276
Biowin6 (MITI Non-Linear Model): 0.5461
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6895
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): 8.83E-006 Pa (6.62E-008 mm Hg)
Log Koa (Koawin est ): 11.431
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.34
Octanol/air (Koa) model: 0.0662
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.925
Mackay model : 0.965
Octanol/air (Koa) model: 0.841
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 300.6530 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.615 Min
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):
0.945 (Junge-Pankow, Mackay avg)
0.841 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.92 L/kg (MCI method)
Log Koc: 1.321 (MCI method)
Koc : 82.74 L/kg (Kow method)
Log Koc: 1.918 (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 = 1.443 (BCF = 27.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4207 days (HL = 0.03796 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.156 (BCF = 14.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.156 (BAF = 14.31)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.766E+006 hours (3.653E+005 days)
Half-Life from Model Lake : 9.563E+007 hours (3.985E+006 days)
Removal In Wastewater Treatment:
Total removal: 6.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 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 0.01 0.366 1000
Water 32 900 1000
Soil 67.9 1.8e+003 1000
Sediment 0.0928 8.1e+003 0
Persistence Time: 981 hr