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CAS Number: 31906-04-4

SMILES : O=CC(CCC(=C1)CCCC(O)(C)C)C1

CHEM : 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.32

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 307.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 77.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.57E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0114 (Modified Grain method)

MP (exp database): -30 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 184.6

log Kow used: 3.32 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 6100 mg/L ( deg C)

Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1579.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.56E-008 atm-m3/mole (2.60E-003 Pa-m3/mole)

Group Method: 1.94E-009 atm-m3/mole (1.97E-004 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: 1.285E-007 atm-m3/mole (1.302E-002 Pa-m3/mole)

VP: 8.57E-005 mm Hg (source: MPBPVP)

WS: 185 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.32 (KowWin est)

Log Kaw used: -5.980 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.300

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7481

Biowin2 (Non-Linear Model) : 0.9958

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5446 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5875 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7923

Biowin6 (MITI Non-Linear Model): 0.8224

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1491

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): 0.0114 Pa (8.57E-005 mm Hg)

Log Koa (Koawin est ): 9.300

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000263

Octanol/air (Koa) model: 0.00049

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00939

Mackay model : 0.0206

Octanol/air (Koa) model: 0.0377

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 127.2340 E-12 cm3/molecule-sec

Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.009 Hrs

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):

0.015 (Junge-Pankow, Mackay avg)

0.0377 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.46 L/kg (MCI method)

Log Koc: 1.332 (MCI method)

Koc : 132.1 L/kg (Kow method)

Log Koc: 2.121 (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 v3.00):

Log BCF from regression-based method = 1.855 (BCF = 71.55 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1463 days (HL = 0.7139 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.101 (BCF = 126.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.101 (BAF = 126.1)

log Kow used: 3.32 (estimated)

Volatilization from Water:

Henry LC: 1.94E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.377E+005 hours (1.824E+004 days)

Half-Life from Model Lake : 4.775E+006 hours (1.989E+005 days)

Removal In Wastewater Treatment:

Total removal: 9.54 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.39 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 0.0124 0.486 1000

Water 31.6 900 1000

Soil 68.3 1.8e+003 1000

Sediment 0.0924 8.1e+003 0

Persistence Time: 1e+003 hr

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