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CAS Number: 897630-96-5
SMILES : CCCC=CC1OCC(O1)CO
CHEM :
MOL FOR: C9 H16 O3
MOL WT : 172.23
------------------------------ 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) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000613 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0817 (Modified Grain method)
Subcooled liquid VP: 0.000824 mm Hg (25 deg C, Mod-Grain method)
: 0.11 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7388
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69305 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.93E-009 atm-m3/mole (3.98E-004 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: 1.880E-008 atm-m3/mole (1.905E-003 Pa-m3/mole)
VP: 0.000613 mm Hg (source: MPBPVP)
WS: 7.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -6.794 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2380
Biowin2 (Non-Linear Model) : 0.0344
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2595 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9783 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5695
Biowin6 (MITI Non-Linear Model): 0.4222
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0531
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): 0.11 Pa (0.000824 mm Hg)
Log Koa (Koawin est ): 8.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.73E-005
Octanol/air (Koa) model: 6.98E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000985
Mackay model : 0.00218
Octanol/air (Koa) model: 0.00555
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.5134 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 91.1134 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.409 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00158 (Junge-Pankow, Mackay avg)
0.00555 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 17.81 L/kg (Kow method)
Log Koc: 1.251 (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 = 0.764 (BCF = 5.807 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9048 days (HL = 0.1245 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.672 (BCF = 4.696)
Log BAF Arnot-Gobas method (upper trophic) = 0.672 (BAF = 4.696)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 3.93E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.955E+005 hours (8146 days)
Half-Life from Model Lake : 2.133E+006 hours (8.887E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 0.0837 1.25 1000
Water 31.4 208 1000
Soil 68.5 416 1000
Sediment 0.0661 1.87e+003 0
Persistence Time: 337 hr