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CAS Number: 1909-91-7

SMILES : CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C

CHEM : isocupressic acid

MOL FOR: C20 H32 O3

MOL WT : 320.48

------------------------------ 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) = 5.94

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

Boiling Pt (deg C): 435.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 176.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.45E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 5.93E-008 (Modified Grain method)

Subcooled liquid VP: 1.66E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.21E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.6267

log Kow used: 5.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.3385 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols-acid

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

Bond Method : 5.83E-010 atm-m3/mole (5.91E-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: 2.994E-010 atm-m3/mole (3.034E-005 Pa-m3/mole)

VP: 4.45E-010 mm Hg (source: MPBPVP)

WS: 0.627 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.94 (KowWin est)

Log Kaw used: -7.623 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.563

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4585

Biowin2 (Non-Linear Model) : 0.0381

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5913 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5935 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5278

Biowin6 (MITI Non-Linear Model): 0.1926

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4153

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): 2.21E-006 Pa (1.66E-008 mm Hg)

Log Koa (Koawin est ): 13.563

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

Mackay model : 1.36

Octanol/air (Koa) model: 8.97

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.98

Mackay model : 0.991

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 158.6076 E-12 cm3/molecule-sec

Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.809 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.985 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1830 L/kg (MCI method)

Log Koc: 3.262 (MCI method)

Koc : 1071 L/kg (Kow method)

Log Koc: 3.030 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.4486 days (HL = 28.09 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.831 (BCF = 6779)

Log BAF Arnot-Gobas method (upper trophic) = 5.036 (BAF = 1.087e+005)

log Kow used: 5.94 (estimated)

Volatilization from Water:

Henry LC: 5.83E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.798E+006 hours (7.491E+004 days)

Half-Life from Model Lake : 1.961E+007 hours (8.172E+005 days)

Removal In Wastewater Treatment:

Total removal: 91.88 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.11 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 0.0183 0.449 1000

Water 17.3 900 1000

Soil 81 1.8e+003 1000

Sediment 1.71 8.1e+003 0

Persistence Time: 1.11e+003 hr

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